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    Spin Transport in Carbon Nanotube Magnetic Tunnel Junctions - A First Principle Study - Elsevier Enhanced Reader

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    meenakshisravani

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    © All Rights Reserved
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    Computational Condensed Matter 24 (2020) 00486 Contents lists available at ScienceDirect Computational Condensed Matter journal homepage: http://ees.elsevier.com/cocom/default.asp ELSEVIER Spin transport in carbon nanotube magnetic tunnel junctions: A first @ principle study ea M. Shunaid Parvaiz **", Khurshed A. Shah *", G.N. Dar, Sugata Chowdhury *, Olasunbo Farinre , Prabhakar Misra © + epaemeno sc Coleg Corps Cervera Sener ane & Kas, 1900, a " Beparament of Phy, Univeral of Kasonz Singur Jan Ran, 120008, nda * Deparment of iss & Aone. Haward Unversi, Washign, DC. 20058, USA ARTICLE INFO ABSTRACT Trice sor fecived 15 March 2020, Received in eis form 2 June 2070 ‘Accepted 3 Jane 2020 Spintronics isan exciting flekd which exploits the magnetic effect of electrons in motion for transfering information across devices. In this paper, we report transport properties ofthe LaStMn-CNT-1aS:Mn magnetic tunnel junetion (MT) using Density Function Theory (DFT) in combination with Non- Equilibrium Green’s Function (NEG) formalism. The lanthanum strontium manganite (LaSeMn) mate- Hal is chosen as the electrode, keeping in mind ts high spin polarization and enhanced spin filtration Properties. The non-magnetic CNT chanael in the device ks homogeneous doped with boron (B) and nitrogen (N) atoms using the Atomistix ToolKit (ATK) software and its graphical interface, vital nl nanolab. The magnetic tunnel junctions (MIIs) were analyzed in terms of their I-V characteristics, Let esi ‘transmission spectra, tunnel! magnetoresistance (TMR) and spin injection factor attributes. Among the Transmission spectrum simulated deviees studied, the boron doped MT] showed TMR of 100% Furthermore we found that the ber AV characteristics, TMR and spin injection factor, of the modeled devices depend on the type ofthe ‘Nomis tol kt (AT) dopant used, In addition, we found thatthe nitrogen doping transformed the device ‘always on de ‘ie, The findings of ths study are important from an applied point of view and will provide a new ‘eywords: spineronis in ension to spintonic device applications © 2020 Elsevier BV. All rghts reserve. 1. Introduction Carbon nanotubes (CNTs) have been dubbed as emerging building blocks for the electronics industry [1~3], CNTS are ideal ‘one-dimensional quantum wires [4~6] that are known to have a ‘wide range of applications. Asa result, CNTs form one of the most vital research objects in nanoscale physics. Spin transport in CNTS is ‘one of the important research areas in which the spin of the elec- ‘tronisused for transfer of information between devices 7—12}-The application areas include reprogrammable logic circuits, magnetic sensors, random access memory, spin valves and magnetic tunnel Junctions (MT) [13-16]. The MT} consists of two ferromagnetic layers separated by a non-magnetic barrier. The spin current in the MT] depends on the relative magnetic state ofthe electrodes. When both the electrodes have the same magnetic state, i s said to be in parallel configuration, During this configuration, the channel has + corresponding autho: ‘malades arksedagmalom (KA. Shah) pe oi org/101016j<0c0m 2020200486 43)0 200 Elsevier BV Al ights reserve Jow resistance and provides high spin current. On the other hand, ‘when the two electrodes have opposite magnetic states, itis said t0 be in anti-parallel configuration, resulting in high channel resis- tance and low spin current, which happens because the tunneling, process through the channel in which the spin up and spin down ‘electrons have different Fermi functions dependls on the electronic structure of the ferromagnetic material used. Different metal oxides are used as tunnel barriers in MT]s, but their performance is limited due to structural defects and material diffusion processes. CNIS are robust, strong and an easy 0 ‘manipulate material with a large spin Mp scattering length, making, it an excellent candidate for use as a tunnel barrier. They act as ballistic quantum conductors with high Fermi velocity, which limits tie carrier time, and in turn provide long phase coherence lengths for the charge carters, and possess weak spin-orbit coupling that ‘results in a longer spin lifetime. ‘Several studies carried out on CNTs used in MTIs have shown, significant magnetoresistance (MR) by utilizing the concept of the spin transistor, in which a gate voltage has been used to alter the eee ern Ty eS Fig 1. Model of Lsen-CNT-L3iMn magnetic tunnljncion wit (pristine CNT the ssterng region (tom baon-doped CNT asthe satin eon} 4am rropen-doped CNT athe ctr enon, an (2) 2-stom boron and tom nope o-doped CNT 35 the Se spin of the semiconductor channel placed between the ferroma netic electrodes. In the past, various electrode materials, such as cobalt, Pd-Ni, GaMnAs, ete. were used in CNT devices, but these resulted in small MR of up to 10% because ofthe Coulomb blockade. A large number of theoretical and experimental studies have been performed on TMR characteristics of CNI-based devices. For example, C. Meyer et al. [17] reported magnetoresistance mea- surements on CNT devices with CoPd electrodes: K. Tsukagoshi etal, |] reported magnetoresistance in a single-walled CNT con- tacted with a ferromagnetic metal electrode, while A Jensen et al [19] reported spintronic devices showing TMR with a ferromag. netic material contacted carbon nanotube device, Furthermore Hueso etal. [20] showed injection of spin currents into CNTs from a ferromagnetic manganite, Lag7Stq3MnO; electrode, and reported magnetoresistance of 61% in their structure, In another contem- porary research study, Lu et al. [21] reported a double.junction ‘magnetoresistance of 10% by probing spin accumulation in Ni/Au Ni single-electron transistors. In other spin-based study, Lishu Zhang et al. have reported that taper shaped device possesses perfect spin polarization rate and spin diode feature with high rectification ratio [22}, Magnetic and thermoelectric properties of synthesized FeRhCrGe alloy, theoretically predicted FeRCrSi allay and PbTaO; pervoskites are studied using computer simulation techniques [23,24]. Similarly, electronic structure, mechanical and thermodynamic properties of BaPa03 under pressure and the quaternary alloys have been reported [25,26). Also, the structural and mechanical stability of Fe;TaAl and Fe;TaGa alloys along with the electronic properties are explored with the help of density functional theory [27] In the present study, we have modeled a variety of homoge- nously and heterogeneously doped Mj, employing ferromagnetic ppseudo-cubic perovskite lanthanum strontium manganite (LaSrMin) electrodes, and studied their spin-dependent transport properties using the Atomistix Toolkit (ATK), which is versatile software for atomic-scale modeling. and simulation of nanosystems. Curtent-Voltage characteristics and transmission spectra were generated and analyzed for each model involving parallel and anti- parallel spin configurations. The proposed models exhibit high ‘TM, which is far superior to that of the elemental ferromagnets that have spin polarizations of less than 40% Moreover, the models have been analyzed in terms of spin injection efficiency. Next, in Section i! we discuss the model and methodology employed in the study, followed by the results and discussion in Section Il, and concluding remarks summarized in Section IV. 2. Models and methodology ‘Two-probe geometries of LaSrMin-CNT-LaSiMn MTJs are shown, in Fig. Wa}(d). The choice of the type (num) CNT is set a5 (10, 0), because the large diameter CNTS act as a better barrier for these devices. Furthermore, the interface between the electrode and the CENT affects the transport properties, which is reduced by mir ‘mizing the forces in the contact region achieved by using a ge- ‘metry optimization technique. Also, in these types of devices normally 10% of the electrode length is counted in the scattering region in order to cover the scattering losses [3]. Generally, itis, expected in a physical device thatthe CNT is fused into the elec- trodes for a larger percentage ofits length, but such a structure is computationally very challenging. ‘Transmission spectra and I-V curves were obtained by simu- lating the above probe geometries using DFT for parallel configured (0) and antiparallel configured (APC) magnetization of the elec- trodes. The transmission is calculated at each energy point by adding up the transmission eigen values of transport channels Which is obtained by diagonalization ofthe transmission matrix. ‘The Non- Equilibrium Green's Funetion (NEGF) method was used t0 carry out the quantum transport calculations using the Atomistix Toolkit (ATK) software and its graphical interface, virtual nanolab [28]. The exchange correlation function used was the spin- Polarized genetalized-gradient- approximation (SGGA). The left and right electrodes were pseudo-cubic perovskite and composed of lanthanum strontium manganite (¥arMn), A geometry optim zation technique was used to minimize the total energy of the structure. In order to optimize the geometry, the force tolerance ‘was fixed at 0.05 eV/A. while 0001 GPa was used for stress tler- ‘ance, and the maximum step size was set to 01 A.A double 2eta polarized basis set was used for the CNT and a single zeta polarized Set for the two electrodes. 1 = 1 » 125 kepoints were used for Brilion zone sampling. in the electronic transport calculation, density mesh cut-oft energy was set at 150 Rydberg, with the electron temperature chosen to be 1000 K In parallel configuration (PC), the spin ofboth the left and right electrodes is set as spin-up, giving the configuration 10/1 for the electrodes. Inthe case of APC, one of the electrodes is ett spin-up ‘Spin Current (A) 0), se 12x08 1x10® x10” 6x10” 4x10” ‘Spin Current (A) (a) 8x10 7x07 6x10” 5x10” 4xt07 3x10” 2x107 1x107 ° Ce esa :) Bias Volatge (V) 2x10® ( © Bias Volatge (V) ‘Spin Current (A) ‘Spin Current (A) 1.8x10% s= 16x10 14x10 12x10 1x108 axto7 exto7 4xt07 2x107 ° 0eed 1s 2 Bias Volatge (V) O08 eee Bias Voiatge (V) Fig. 2.1 curves of paral alan configurations iss) prtine (4 ate ranged (citoge doped magnetic tunel junction () 2st bran and 2-stert 4 MS. Pana / Computational Condes Mater 242020) 00485 ot fa) at (b) = | > —— oe oo = : 2 A 3-1 a 101520 a) ee a ob = ld) 27 Fela ln & 00] mB Je & 5] 5 os] ou ul _ ad ] Fig. 3. tansmision spectra for paral! conguation (PC) na) pristine (b 4-at0m baron doped, (43m nitrogen doped) 2-atom aron- and 2-3tom nitrogen doped LaSen-CNT-Laitn magnet anne! junction dels and the other to spin-down, giving the configuration 1/0/~1. Here, 1 means spin-up, -1 means spin-cown, and 0 refers to no spin. All, calculations are based on DFT, in combination with NEGF. DFT cal- culates the Hamiltonian and the electronic structure of the model, while NEGF calculates the conditions for non-equilibrium quantum transport and the boundary conditions. The main advantage of the combined NEGE-DFT technique is that it is very close to quantum transport and many-body theory, which is primarily based on Green's function. In terms of computation, the NEGF-DFT method can be applied in a relatively effective way, so that larger systems can be simulated. The probability of an electron having energy E traveling from the left electrode to the right electrode under the effect of an external bias voltage, Vp, is specified by the trans- ‘mission coefficient T (E, Vo). ‘The spin polarized current forthe spintronic device is given by Ref. [29 Had b ag | TUTE YAEL) FE no a Here,1(1) and 1() are spin-up and spin-down currents. | (1), (E, Vp) is the transmission coefficient, Vs is the bias voltage and Eis the energy of spin-up and spin-down channels, yi, and j represent the chemical potential of the corresponding right and left elee- trodes, respectively. 3. Results and discussion Fig. 2(a) shows the I-V characteristics for pristine LaSiMn-CNT- LaSeMn MT] with patallel spin configuration (PC) and antiparallel spin configuration (APC). IV characteristics in PC shows high spin current as compared to APC - resulting in spin filtration, thus allowing only one type of spin to propagate through the chanel at 4 particular bias, due to the large spin lifetime and high Fermi ve- locity in the CNTs Fig. 2(b) illustrates the I-V characteristics for PC and APC configurations of four-atom boron doped LaSrMn-CNT- LaSrMn MI] tis observed in Fig. 2(b) that the spin current in PC is very high compared to APC of the MT]. Boron doping alters the band gap in such a way that the doped CNT channel exhibits Insulating behavior, thus Increasing the spin filtration effect. The current obtained for the PC is also higher than the pristine CNT model thereby allowing enhanced spin filtration across the channel. Fig. 2(¢) shows the I-V characteristics of the nitrogen-doped, MI] model. The results show that the spin current obtained in the APCis slightly higher than the PC up to 600 nA, however as the voltage is increased above 0.6 V. the spin current in the PC de- creases and in APC increases. Thus, the nitrogen-

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