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Electronic and optical properties of Sillicon and titanium Nanowires

Ab- intio study Project Report By FlorinaRegius SRM UNIVERSITY

Under the guidance of Dr.AnuragSrivastav

Computational Nano Science and Technology Lab CNTL ABV- Indian Institue of Information Technology and Management , Gwalior

Acknowledgement
I would like to take this opportunity to express my sincere thanks to Dr.AnuragSrivastav for his valuable guidance and support through out my project. I have been benefitted a lot from his erudite Academic levels and conscientious Research Institute. I would like to extend my gratitude to Sumit Jain for his dynamic guidance , sharing valuable experiences , discussions , opinions and also giving valuable reviews to my project and study. I additionaly thank Mr.Vikas for all his help . I am also grateful to my parents . Without their support and encouragement , I would have not able to come so far. I also acknowledge the ABV – Indian Institue of Information Technology and Management , Gwalior for the Infrastructural support provided to the project work .

FlorinaRegius Date:

Declaration
I hereby declare that the work which is being presented in this report entitled “ Electronic and optical properties of Sillicon and titanium Nanowires : Ab – initio study “ is an authentic record of my own work carried out under the guidance of Dr.AnuragSrivastava , Computational Nano Science and technology Lab (CNTL) ,ABVIIITM, Gwalior. I further declare that the matter embodied in this report has not been submitted by me as a whole or in part at any other Institution /University.

FlorinaRegius (Btech 4 sem – nanotech) Registration Number = 1231210022 SRM university

ATAL BIHARI VAJPAYEE – Indian Institue of Information Technology and Management , Gwalior
Certificate This is to certify that Miss. FlorinaRegius , a student of Btech (Nanotech ) from SRM UNIVERSITY , Chennai , Registration Number 1231210022 has successfully completed her winter training /project on the topic “ Electronic and Optical properties of Sillicon and titanium nanowire : Ab initio study “ under the guidance of my supervision from 1/12/13 to 25/12/13 . During her stay , I personally found her very sincere , dedicated and always keen to learn newer things , this qualities may lead to build her career as a great researcher.

The declaration made by Miss. FlorinaRegius in her report is correct to the best of my knowledge and the report is bonafide work done by her at the Computational Nano Science and Technology lab (CNTL) , ABV – Indian Institue Of Information Technology and Management , Gwalior . I wish her success in all her endeavours.

Dr.AnuragSrivastava Computational Nanosicence and technology Lab (CNTL) ABV- Indian Institute of Information Technology and Management Gwalior - 474010

the core-shell nanowire device exhibits a short-circuit current enhancement of 15% with an amorphous Si shell and 26% with a nanocrystalline Si shell compared to their corresponding planar devices. These anti-reflective properties together with enhanced infrared absorption in the core-shell nanowire facilitates enhancement in external quantum efficiency using two different active shell materials: amorphous silicon and nanocrystalline silicon. Here. Titanium Nanowire The structures of free-standing titanium nanowires are studied by using a genetic algorithm with a tight-binding potential. An interesting structural transformation from helical multi-shell cylindrical . Arrays of disordered nanowires grown by vapor-liquid-solid method are attractive because they can be grown on low-cost substrates such as glass.747 to 1. As a result. and are large area compatible. implying a coexistence of solid and liquid phases due to finite size effect. The vibrational and electronic properties of titanium nanowire are significantly dependent on the multi-walled structure of the nanowire. Helical multi-walled cylindrical structures are obtained and pentagonal packing is found for these thin wires with diameters from 0.2 nm. The melting temperatures of titanium nanowires show remarkable dependence on wire sizes and structures. there is no clear characteristic of first-order phase transition during the melting. The thermal stability and melting behavior of ultrathin titanium nanowires with multi-shell cylindrical structures are studied using molecular dynamic simulation.773 nm. we experimentally demonstrate that an array of disordered silicon nanowires surrounded by a thin transparent conductive oxide has both low diffuse and specular reflection with total values as low as < 4% over a broad wavelength range of 400 nm < λ < 650 nm. The angular correlation functions and vibrational properties of nanowires are discussed. For the nanowire thinner than 1. We have further calculated the electronic structures of the titanium nanowires with the plane-wave pseudopotential method. Bulk-like continuous electronic bands are found in the Ti wires thicker than 1 nm.Introduction Sillicon Nanowire Silicon nanowires can enhance broadband optical absorption and reduce radial carrier collection distances in solar cell devices.

and microscale Si islands which typically form under nanowire arrays during their growth.Literature Survey 1. We have found that one important reason for the lack of long cycling stability can be the presence of milli. These anti-reflective properties together with enhanced infrared absorption in the core-shell nanowire facilitates enhancement in external quantum efficiency using two different active shell materials: amorphous silicon and nanocrystalline silicon. Silicon nanowires can enhance broadband optical absorption and reduce radial carrier collection distances in solar cell devices. with the specific capacity retention with cycling not showing significant improvements over commercial carbon-based anode materials. and are large area compatible.1: Sillicon Nanowire It is well-known that one-dimensional nanostructures reduce pulverization of silicon (Si)-based anode materials during Li ion cycling because they allow lateral relaxation. the core-shell nanowire device exhibits a short-circuit current enhancement of 15% with an amorphous Si shell and 26% with a nanocrystalline Si shell compared to their corresponding planar devices. Si nanowire-based structures still exhibit limited cycling stability for extended numbers of cycles. Using this template approach we demonstrate significantly enhanced cycling stability Sinanowire-based lithium-ion battery anodes. Here. . and the loss of specific capacity for Si nanowire anodes. Arrays of disordered nanowires grown by vapor-liquid-solid method are attractive because they can be grown on low-cost substrates such as glass. we experimentally demonstrate that an array of disordered silicon nanowires surrounded by a thin transparent conductive oxide has both low diffuse and specular reflection with total values as low as < 4% over a broad wavelength range of 400 nm < λ < 650 nm. However. even with improved designs. As a result. with retentions of more than 1000 mA·h/g discharge capacity over 1100 cycles. Stress buildup in these Si island underlayers with cycling results in cracking. We show that the formation of these parasitic Si islands for Si nanowires grown directly on metal current collectors can be avoided by growth through anodized aluminum oxide templates containing a high density of sub-100 nm nanopores. due to progressive loss of contact with current collectors.

often times still having macroscopic dimensions (see. These are the diameter dependence of the dopant ionization efficiency. the impressively large wires shown in[2]).The fiftieth anniversary of silicon-wire research was recently commemorated. Therein. only seven years after the work of Treuting and Arnold was published[1] did research on silicon wires start to really gain momentum. In addition to the terms whisker or wire. albeit not with uttermost strictness.[3.[6]The second phase in silicon-wire research started in the mid1990s. also causing a diameter dependence. the authors report on the successful synthesis of silicon whiskers with h111i orientation. We will try to stick to this convention. the term whisker was most commonly used in reference to grown filamentary silicon crystals.g. flourished for about 10 years. At these times. the traditional name whisker will not be used. this time was sufficient for the discovery of many of the fundamental aspects of VLS silicon-wire growth. Morales and Lieber[7] managed to synthesize nanowires of truly nanoscopicdimensions and introduced laser ablation as a new method forand its implications for the silicon-nanowire growth velocity. The term nanowire will be employed in reference to wires of diameters smaller than about hundred nanometers. even when referring to the works of old times. and the charge-carrier mobility in silicon nanowires. Instead.. a process clearly catalyzed by the pioneering work of Wagner and Ellis. which set the basis for a new research field and which until today represents the mostcommon way to synthesize silicon wires. represents the first publication on Si wire growth.4]Throughout this work. we will turn our attention to the electrical properties of silicon nanowires and discuss the different doping methods. the influence of surface traps on the charge-carrier density.[5] In this paper. e. . Last. When general aspects not restricted to a certain size range are discussed. a good occasion to take a look back and attempt to review and discuss some of the essential aspects of silicon-wire growth. to the best of our knowledge.[1] which. when advances in microelectronics triggered a renewedinterest in silicon—now nanowire—research. nanorod is also sometimes used. Nevertheless. we will use the more general term wire. they claimed their famous vapor–liquid–solid (VLS) mechanism of single-crystal growth. and of the electrical properties of silicon nanowires. Going back to the 1960s. we will use the term silicon wire for filamentary crystals of diameters larger than about hundred nanometers. three effects essential for the conductivity of a silicon nanowire are treated. research on silicon wires basically started with the publication of Wagner and Ellis. The statement of a fiftieth anniversary refers to the publication of Treuting and Arnold of 1957. and then ebbed away. of the growth thermodynamics. Then. As shown in Figure 1.

however. from sensors to interconnects.1. Helical multi-walled cylindrical structures are obtained and pentagonal packing is found for these thin wires with diameters from 0. We have further calculated the electronic structures of the titanium nanowires with the plane-wave pseudopotential method. This work is a significant advance in addressing the challenge of growing single crystal titanium nanowires. yet their single crystal form has not been actualized. The vibrational and electronic properties of titanium nanowire are significantly dependent on the multi-walled structure of the nanowire One-dimensional single crystal nanostructures have garnered much attention. The thermally induced fluorescence quenching enabled observation of the heating and measurement of the temperature distribution in a Joule-heated 80 nm wide and 2 μm long titanium nanowire fabricated on an oxidized silicon substrate.747 to 1. due to their unique properties and potential applications. with weak . The heating is found to be inhomogeneous along the wire. and the temperature in its center increases quadratically with the applied current. each has limitations with respect to nanowire composition and crystallinity. which had been precluded by titanium's reactivity. Here we show a simple electrochemical method to generate single crystal titanium nanowires on monocrystallineNiTi substrates. from their low-dimensional physics to their technological uses. This synthesis technique ushers in new and rapid routes for single crystal metallic nanostructures.2 Titaniun Nanowire The structures of free-standing titanium nanowires are studied by using a genetic algorithm with a tight-binding potential. The angular correlation functions and vibrational properties of nanowires are discussed.A fluorescent erbium/ytterbium co-doped fluoride nanocrystal glued at the end of a sharp atomic force microscope tungsten tip was used as a nanoscale thermometer. The measurements have been carried out in an alternating heating mode by applying a modulated current on the device at low frequency. Nanowires grew non-parallel to the surface and in a periodic arrangement along specific substrate directions. Vapor–liquid–solid (VLS) and templateassisted top-down methods are common means for nanowire synthesis. Bulk-like continuous electronic bands are found in the Ti wires thicker than 1 nm. this behavior is attributed to a defect-driven mechanism. which have considerable implications for nanoscale electronics. There is an increasing interest in metallic titanium nanowires.773 nm. Heat appears to be confined mainly along the wire.

747 to 1. Helical multi-walled cylindrical structures are obtained and pentagonal packing is found for these thin wires with diameters from 0. For the nanowire thinner than 1. The structures of free-standing titanium nanowires are studied by using a genetic algorithm with a tight-binding potential. . The thermal stability and melting behavior of ultrathin titanium nanowires with multi-shell cylindrical structures are studied using molecular dynamic simulation. there is no clear characteristic of first-order phase transition during the melting. The angular correlation functions and vibrational properties of nanowires are discussed. It could also be used to study thermally induced defects in nanodevices. The vibrational and electronic properties of titanium nanowire are significantly dependent on the multi-walled structure of the nanowire. The lateral resolution of this thermal measurement technique is better than 250 nm. implying a coexistence of solid and liquid phases due to finite size effect.lateral diffusion along the substrate and in the lateral metallic pads. An interesting structural transformation from helical multi-shell cylindrical to bulklike rectangular is observed in the melting process of a thicker hexagonal nanowire with 1. Bulk-like continuous electronic bands are found in the Ti wires thicker than 1 nm.2 nm.773 nm. We have further calculated the electronic structures of the titanium nanowires with the plane-wave pseudopotential method.7 nm diameter. The melting temperatures of titanium nanowires show remarkable dependence on wire sizes and structures.

If you do not have one. To familiarize yourself with VNL. and set up a field-effect transistor (FET) structure with a cylindrical wrap-around gate. Press the ―Finish‖ button to add the cleaved structure to the Stash. it is recommended to go through the VNL Tutorial. The underlying calculation engines for this tutorial are ATK-DFT and ATK-SE. this will ensure that the wire direction is perpendicular to the surface. and press ―Next >‖. In the builder. and in many cases a longer discussion about their physical relevance.. Type ―silicon fcc‖ in the search field to locate the diamond phase of silicon.Computational Method The purpose of this tutorial is to show how to set up and perform calculations for a device based on a silicon nanowire.‖ tool.    Keep the default (100) cleave direction. Next unfold the Builders panel bar in the right-hand column of the Builder and open the ―Surface (Cleave)... you may obtain a time-limited demo license by contacting QuantumWise via our website. In order to run this tutorial. and press ―Next >‖. you must have a license for both ATK-SE and ATK-DFT. can be found in the ATK Reference Manual. Note We will primarily use the graphical user interface Virtual NanoLab (VNL) for setting up and analyzing the results... A complete description of all the parameters. Keep the default supercell. Click the icon in the lower right-hand corner of the Database window to add the structure to the Stash in the Builder. Keep the default surface lattice. Next launch the Builder via the icon on the toolbar. In the surface cleave tool. . You will define the structure of a H-passivated silicon nanowire along the (100) direction. click Add → From Database. Setting up the Si (100) nanowire geometry Start VNL and create a new project and give it a name then click Open. and press ―Next >‖.

For this purpose:         Add a New Calculator. and make the following settings:   Set the k-point sampling to: 1. Add Optimization/OptimizeGeometry Add Analysis/Bandstructure.nc You should now have the following setting. Add a New Calculator. Open the second New Calculator block. Press Ctrl+R to reset the view in the Builder. Add a New Calculator.Next open Bulk Tools → Repeat and enter A=2. To finalize the setup perform the following steps:    Open Bulk Tools → Lattice Parameters and set the length of the A and B vectors to 20 Å. Change the exchange-correlation potential to GGA. 11. and calculate the band structure of the nanowire with 3 different models. and make the following settings:   Set the k-point sampling to: 1. 11. Defining and running the calculation In the following you will relax the geometry using DFT-GGA. DFT-GGA. Click the H-passivator in the left-hand tool bar to passivate the structure. 1. 1. and press Apply. Change the exchange-correlation potential to MGGA. Add Analysis/Bandstructure. Add Analysis/Bandstructure. DFT-MetaGGA. Open the first New Calculator block. C=1. Open Coordinate Tools → Center and center the structure in all directions. Open the last New Calculator block. . and make the following settings:  Select the "ATK-SE: Extended Hückel" calculator. and the Extended Hückel model. Set the output file to si_100_nanowire. B=2. Note The Meta-GGA and the Extended Hückel models cannot be used for relaxation.

click Add → From Database.nc The next step is to adjust the parameters of each block. 11. Add a ―Analysis>Bandstructure‖. Launch the Builder by pressing the icon on the toolbar. including its symmetries (e. Type ―silicon‖ in the search field. Add a ―Analysis>DensityOfStates‖. In the builder. Open the New Calculator     block by double-clicking it. Change the output filename to si. and select the ATK-DFT calculator (selected by default). Double-click the line to add the structure to the Stash. Electronic structure and optical properties of silicon Table of Contents   Setting up the calculation Running and analyzing the calculation o DOS of silicon o Optical spectrum Setting up the calculation Start VNL.      Add a ―New Calculator‖. and finally under "Basis set/exchange correlation". Add a ―Analysis>OpticalSpectrum‖. In the Script Generator. 1... Information about the lattice. highlighted in bold) from the pop-up menu.. .   Uncheck ―No SCF iteration‖ to make the calculation selfconsistent. set the k-points to (4. and select the silicon standard phase in the list of matches. and select Script Generator (the default choice. Set the k-point sampling to: 1. or click the hand corner. select the exchange-correlation functional to MGGA.4. Increase the Density mesh cut-off to 20 Hartree. can be seen in the lower panel. then select it and click Open.g. create a new project and give it a name.4). select the DoubleZetaDoublePolarized basis set for Si. icon in the lower right- Now send the structure to the Script Generator by clicking the "Send To" icon in the lower right-hand corner of the window. that the selected crystal is face centered cubic).

In fig. By seeing the first graph which .01 below the fermi level.07 below the fermi level.d.01 above the fermi level and the lowest curve is at -0.02 above the fermi level and the lowest curve is at -0. The first curve is at 0. The first curve is at 0. we can see that when sillicon is not doped by any Aluminium atoms .03 above the fermi level and the lowest curve is at -0. we can see that when silliconis doped by six Aluminium atoms .Results and discussions Si Nanowire Band Structure Analysis By noticing the graphs . then we can clearly observe the that there is one line which is crossing the fermi level . then we can clearly observe the that there is two line which is crossing the fermi level . We can observe the crossing of lines which clearly shows it is doped. then we can clearly observe the that there is four line which is crossing the fermi level . we can clearly see the pecularity in them .c . a . We can observe the crossing of line which clearly shows it is doped. We can observe the crossing of line which clearly shows it is doped. we can see that when sillicon is doped by four Aluminium atoms .06 below the fermi level.3 below the fermi level. In fig. The first curve is at 0.13 above the fermi level and the lowest curve is at -0. The first curve is at 0.b .Infig. then we can clearly observe the that there are no lines which are crossing the fermilevel . We can observe the small gap which clearly shows it is semi conductor from fig. Density of States By observing the graph . The peak which is near the fermi level shows downward drift and other peaks shows near by it shows the upward lift . we can see that when sillicon is doped by two Aluminium atoms .

we can see that it is little more denser than other grpah .5 and other lines and doesn’t show any merge at end. On comparing with the other graph . blue line at 2 and green line at 1.In the figure g .In the figure h . When the sillicon nanowire is doped with two aluminium atoms then we can see that red line forms a peak and shows a rise but other two lines are at 1.represents the pure sillicon wire which doesn’t have doping .7 which is for real part and all these lines coincide with each other an the end and seems to be like one line but on the other hand by looking at the imaginary part we can observe that initial point of the three peaks formed by red. we can see that it is little most denser than other graph . Optical Spectrum By observing the graphs . On comparing with the other graph .blue and green are at o but the peaks are raising to 2 . .In the figure f .5 and 1. when we dope the sillicon nanowire with four Phosphorus atoms then there is downward shift in the peak which is at middle of fermi level and the downward drift increase on increase of doping of atoms . the red line shows a peak whose initial point is 0 and touches the 1. 1.2 which is at density of states in y axis.5 and 1 and then at end these three lines coincide each other and merge with each other at the end in the figure I . On comparing with the other graph . the red line is at 3 . The other thing is graph is not much denser from figure e. The downward shift goes 2 which is at density of states in y axis.2 which is at density of states in y axis.3 and doesn’t show a merge at end as usual in the real part . The downward drift of peak which is on the fermi level is at 8 of y axis which is density of states. when we dope the sillicon nanowire with six Phosphorus atoms then there is downward shift in the peak which is at middle of fermi level and the downward drift increase on increase of doping of atoms . In the case of imaginary part . we can say that in the first graph which shows pure sillicon without doping . The downward shift goes 1. when we dope the sillicon nanowire with two Phosphrous atoms then there is downward shift in the peak which is at middle of fermi level and the downward drift increaes on increase of doping of atoms . we can see that it is more denser than other graph . The downward shift goes 0.

When the sillicon nanowire is doped with six aluminium atoms then we can see that red line forms a peak and shows a rise at 5 and green line is at 3 and the blue line at 1. the red line is at 3 .7 which is for real part and all these lines coincide with each other an the end and seems to be like one line but on the other hand by looking at the imaginary part we can observe that initial point of the three peaks formed by red. In the case of imaginary part .3 and the blue line became invisibleand doesn’t show a merge at end as usual in the real part . 1.5 and 1 and then at end these three lines coincide each other and merge with each other at the end .2 and other lines and doesn’t show any merge at end.blue and green are at o but the peaks are raising to 2 .By observing the above graphs .2 which is for real part and all these lines coincide with each other an the end and seems to be like one line but on the other hand by looking at the imaginary part we can observe that initial point of the three peaks formed by red. 1.8 doesn’t show a merge at end as usual in the real part . 0.2 and then at end these three lines coincide each other and merge with each other at the end . we can say that in the first graph which shows pure sillicon nanowire by doping it with four aluminium atoms .blue and green are at o but the peaks are raising to 1.5 . we can say that in the first graph which shows pure sillicon without doping .5 and 0.5 . the red line is at 2.By observing the above graphs . blue line at 0. we can say that in the first graph which shows pure sillicon nanowire doping it with two aluminium atoms . the red line shows a peak whose initial point is 0 and touches the 4 and other lines and doesn’t show any merge at end. blue line at 2 and green line at 1. the red line is at 10 . In the case of imaginary part .blue and green are at o but the peaks are raising to 3 .When the sillicon nanowire is doped with four aluminium atoms then we can see that red line forms a peak and shows a rise at 2 and green line is at 0. It shows multi peaks may be becoz of increasing metallic nature . the red line shows a peak whose initial point is 0 and touches the 1.3 and green line at 0.5 .By observing the above graphs . blue line at 4and green line at 2 which is for real part and all these lines coincide with each other an the end and seems to be like one line but on the other hand by looking at the imaginary part we can observe that initial point of the three peaks formed by red.

when the sillicon nanowire was doped by 4 aluminum atoms then we can see the red line raising upwards and touching the 0.By observing the graph .2 and green line at 0.4 and 0. .004 and shows a rise in the peak till 0. when the sillicon nanowire was doped by 2 aluminum atoms then we can see the red line touching the 0. blue line at 1. the line starts at 0. when the sillicon nanowire was not doped by aluminum atoms then we can see the red line touching the 0.When the sillicon nanowire was doped 6 aluminum atoms .1 and then at end these three lines coincide each other and merge with each other at the end .004 and shows a rise in the peak till 0.002 .008 and end line touches at 0. when the sillicon nanowire was doped by 2 aluminum atoms then we can see the red line touching the 0. 0.By observing the graph .2 and then at end these three lines coincide each other and merge with each other at the end .003 and we can observe the simple plain line .By observing the graph .2 .By observing the graph . when the sillicon nanowire was doped by 4 aluminum atoms then we can see the red line raising upwards and touching the 0.003 and we can observe the little peak becoz of doping.By observing the graph .002 . we can say that in the first graph which shows pure sillicon nanowire by doping it with six aluminium atoms . the red line is at 2.blue and green are at o but the peaks are raising to 1.2 . Absortpiton Coefficient By observing the figure .and 0. when the sillicon nanowire was not doped by aluminum atoms then we can see the red line touching the 0. the line starts at 0.003 and we can observe the simple plain line .006 and 0.006 and 0.When the silliconnanowire was doped 6 aluminum atoms .003 and we can observe the little peaks becoz of increase in doping .By observing the above graphs .003 and we can observe the little peak becoz of doping.7 which is for real part and all these lines coincide with each other an the end and seems to be like one line but on the other hand by looking at the imaginary part we can observe that initial point of the three peaks formed by red.008 and end line touches at 0.003 and we can observe the little peaks becoz of increase in doping.

Sillicon Nanowire doped with 0.4.2.6 Al atoms .

Sillicon Nanowire doped with 0.4.2.6 P atoms .

Band structure analysis while doping of Aluminium Atoms .p ..

Band Structure analysis while doping with phosphorous atoms .

Optical Spectrum while doping of silicon atoms .

Optical Spectrum while doping of P atoms .

Density of States while doping of Al atoms .

Density of states while doping of P atoms .

Absorption Coefficient while doping of Al atoms .

Absorption Coefficeint while doping of P atoms .

As usual there is no band gap .01 and the curve which is below the fermi level is -0. The curve which is above the fermi level at 0.When titanium is doped by six aluminium atoms .05 and the curve which is below the fermi level is -0.05 and the curve which is below the fermi level is -0. This clearly shows the doping nature . The curve which is above the fermi level at 0. There is no band gap which shows it is metal . As usual there is no band gap . still there crossing of lines in fermi level .013 . This clearly shows the doping nature .03 and the curve which is below the fermi level is -0. then metallic nature increases .03 and the curve which is below the fermi level is -0. then metallic nature increases .When titanium is doped by four phosphorous atoms .When titanium is doped by six .012 . That’s why the fermi level is crossed by many lines.0 . There is no band gap which shows it is metal . This clearly shows the doping nature . still there crossing of lines in fermi level .Titanium Nanowire Bandstructure Analysis By observing the figure . The last curve above the fermi level is at 0. The last curve above the fermi level is at 0. This clearly shows the doping nature . still there crossing of lines in fermi level . still there crossing of lines in fermi level . As usual there is no band gap .013 . then metallic nature increases . The curve which is above the fermi level at 0. As usual there is no band gap . The curve which is above the fermi level at 0.By observing the above graphs .013 .When titanium is doped by two phosphorous atoms .0 .013 . That’s why the fermi level is crossed by many lines. we can clearly say that when titanium is not doped with any atoms still it shows metallic nature . This clearly shows the doping nature .01 and the last curve below the fermi level is -1.When titanium is doped by four aluminium atoms . still there crossing of lines in fermi level . we can clearly say that when titanium is not doped with any atoms still it shows metallic nature . then metallic nature increases . The curve which is above the fermi level at 0. As usual there is no band gap .01 and the last curve below the fermi level is -1. then metallic nature increases .When titanium is doped by two aluminium atoms .

then we can see a decrease in the level of peak which turns out to be 40 on the middle of fermilevel at density of states and peaks near it increase . the graph which is at the middle of fermi level is 50 in the density of states on y axis and there are around 2-3 little peaks near it . . we can clearly say that when titanium is not doped then . This clearly shows the doping nature . We can clearly observe the decline by 5 times of fall is every doping . This graph clearly has lot of dense lines crossing each other which shows it has maximum metallic nature. then we can see a decrease in the level of peak which turns out to be 30 on the middle of fermilevel at density of states and peaks near it increase and becomes 5 . still there crossing of lines in fermi level . The curve which is above the fermi level at 0.012 . we can clearly say that when titanium is not doped then .By observing the figure .But after doping the titanium nanowire with four phosphorous atoms . then we can see a decrease in the level of peak which turns out to be 35 on the middle of fermilevel at density of states and peaks near it increase .But after doping the titanium nanowire with two aluminium atoms . then metallic nature increases .phosphorous atoms . We can clearly observe the decline by 5 times of fall is every doping .01 and the curve which is below the fermi level is -0. the graph which is at the middle of fermi level is 43 in the density of states on y axis and there are around 2-3 little peaks near it . Density of states By observing the figure .But after doping the titanium nanowire with six phosphorous atoms .But after doping the titanium nanowire with two phosphorous atoms . then we can see a decrease in the level of peak which turns out to be 35 on the middle of fermilevel at density of states and peaks near it increase and becomes 5 . As usual there is no band gap .But after doping the titanium nanowire with four aluminium atoms . then we can see a decrease in the level of peak which turns out to be 45 on the middle of fermilevel at density of states and peaks near it increase . then we can see a decrease in the level of peak which turns out to be 40 on the middle of fermilevel at density of states and peaks near it increase .But after doping the titanium nanowire with six aluminium atoms .

35 and 30 whose initial point starts at zero and at end conincide each other and merge.Green line is at 63and red line is at 61 after that they coincide with each other and merge themselves in the real part then in the imaginary part there are two lines which are red .By observing the above graphs .Optical Spectrum By observing the figure . Red line is at 66 .we can clealry see that blue line is missing and there is only presence of green and red line . when titanium is not doped by any phosphorous atoms then red line is on 40 and green line is on 80 but on the case but on the other hand we can see the imaginary part which has green line and red line whose initial point starts with 0 and the peaks of the green line on 50 and red line on 20 . here without doping the titanium .we can clealry see that blue line is present and there is also presence of green and red line . At the other end . those lines coincide each other .By observing the graph . Green line is at 50 and red line is at 40 after that they coincide with each other and merge themselves in the real part then in the imaginary part there are two lines which are red at 33 and green at 25 that shows peak whose initial point starts at zero and at end conincide each other and merge.By observing the graph . after doping it with two aluminium atoms we can clealry see that blue line is missing and there is only presence of green and red line . Green line is at 30 and red line is at 60 after that they coincide with each other and merge themselves in the real part then in the imaginary part there are two lines which are red and green that shows peak whose initial point starts at zero and at end conincide each other and merge. after doping with six aluminum atoms we can clealry see that blue line is present and there is only presence of green and red line . when titanium is not doped by any phosphorous atoms then red line is on 75 and green line is on 80 but on the case but on the other hand we can see the imaginary part which has green line and red line whose initial point starts with 0 and the peaks of the green line on 35 and red line . after doping with four aluminum atoms .By observing the graph .By observing the above graphs . blue and green that shows peak at 40. Green line is at 80 and red line is at 38 after that they coincide with each other and merge themselves in the real part then in the imaginary part there are two lines which are red and green that shows peak whose initial point starts at zero and at end conincide each other and merge.

By observing the above graphs . then we can see some distortion in sharp curve of graph and there is little peak formation. we can say that . This graph clearly shows variations when it is doped . the curve starts from 0 and goes upwards. the curve starts from 0 and goes upwards.When titanium isnot doped by phosphrous atoms . At the other end . those lines coincide each other . we can say that . This graph clearly shows variations when it is doped little. we can say that . when titanium is not doped by any phosphorous atoms then red line is on 45 .By observing the above graphs . it shows peculiar charecterstic .When titanium isnot doped by aluminium atoms . then we can see sharp curve in the graph which shows it is not doped and there is . At the other end . those lines coincide each other . the curve starts from 0 and goes upwards. At the other end .By observing the above graphs . then we can see many distortion in sharp curve of graph and there is high peak formation. we can say that . we can say that .By observing the above graphs . green line is on 89 and blue line is on 25 but on the case but on the other hand we can see the imaginary part which has green line and red line whose initial point starts with 0 and the peaks of the green line on 60 .on 10 .When titanium is doped by six aluminium atoms . But because of extreme doping . Absorption Coefficient By observing the figure . then we can see sharp curve in the graph which shows it is not doped and there is no peak formation. the intial and end point changes and even peaks are depressed . red line on 20 and blue line 10 .By observing the above graphs .When titanium is doped by four aluminium atoms . then we can see distortions in sharp curve of graph and there is no peak formation. when titanium is not doped by any phosphorous atoms then red line is on 50 and green line is on 25 but on the case but on the other hand we can see the imaginary part which has green line and red line whose initial point starts with 0 and the peaks of the green line on 50 and red line on 10 .When titanium is doped by two aluminium atoms . those lines coincide each other .By observing the above graphs .

. But because of extreme doping .When titanium is doped by two phosphrous atoms . it shows peculiar characteristic .By observing the above graphs .By observing the above graphs . then we can see some distortion in sharp curve of graph and there is little peak formation. the curve starts from 0. then we can see distortions in sharp curve of graph and there is no peak formation. we can say that . the curve starts from 0 and goes upwards. This also resembles the extreme doping of aluminium too.By observing the above graphs .005 and goes downwards.When titanium is doped by four phosphorous atoms . we can say that .no peak formation. we can see the peculiar charecterstics like the curve starts by 0 and totally sticking to the x axis and from 500 it rises above . This graph clearly shows variations when it is doped little. we can say that .When titanium is doped by six phosphorous atoms . the intial and end point changes and even peaks are depressed.

4.Titanium Nanowire doped by 0.6 Al atoms .2.

2.Titanium Nanowire doped by 0.4.6 p atoms .

Band structure analysis while doping of Al atoms .

Band structure analysis while doping of P atoms .

Optical Spectrum while doped by Al atoms .

Optical Spectrum doped by P atoms .

Density of states while doping with Al atoms .

Density of states while doped with P atoms .

Absorption Coefficient while doped with Al atoms . .

Absorption Coefficient while doped with P atoms .

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