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by T. Chakraborty, F. Peeters, and U. Sivan

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This book is a collection of some of the invited talks presented at the international meeting held at the Max Planck Institut fuer Physik Komplexer Systeme, Dresden, Germany during August 6-30, 2001, on the rapidly developing field of nanoscale science in science and bio-electronics Semiconductor physics has experienced unprecedented developments over the second half of the twentieth century. The exponential growth in microelectronic processing power and the size of dynamic memorie has been achieved by significant downscaling of the minimum feature size. Smaller feature sizes result in increased functional density, faster speed, and lower costs. In this process one is reaching the limits where quantum effects and fluctuations are beginning to play an important role. This book reflects the achievements of the present times and future directions of research on nanoscopic dimensions.

Publisher: Elsevier ScienceReleased: Apr 16, 2002ISBN: 9780080537245Format: book

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Eastbourne

This book is a collection of some of the invited talks presented at the international meeting held at the Max Planck Institut für Physik komplexer Systeme, Dresden, Germany during August 6-30, 2001, on the rapidly developing field of nanoscale science and bio-electronics (**http://www.mpipks-dresden.mpg.de/~nanobio/). **

Semiconductor physics has experienced unprecedented developments over the second half of the twentieth century. The exponential growth in microelectronic processing power and the size of dynamic memories has been achieved by significant downscaling of the minimum feature size. Smaller feature sizes result in increased functional density, faster speed, and lower costs. In this process one is reaching the limits where quantum effects and fluctuations are beginning to play an important role.

Physicists are already looking beyond this frontier and proposing new approaches that do not rely on downscaling of the existing technology but rather on new devices, e.g. single-electron transistors, that depend on quantum effects like tunneling. The typical feature size in this new technology is inherently in the nanometer scale, in contrast to existing integrated circuits that have feature sizes in the micrometer and submicrometer range. A major reason why the field is so interesting is the realization that it derives from an almost unprecedented combination of scientific challenge and practical utility.

If nanoelectronics succeeds in all of its goals then integrated circuits with 10¹² devices on a single chip would be possible. In fact, supercomputers could be built on a single chip. At present, one has no clear idea of how to realize such a high density of components on a single chip and therefore it is an important challenge that needs to be explored. On the other hand, biological systems (e.g. DNA **¹) are able to realize such a high density of information storage and parallel processing power. In fact, biology is very different from conventional engineering since it does not aim to translate a well-defined blueprint into a machine. It rather uses a macroscopic number of attempts and selects the successful ones. Molecular electronics might have to follow this line. It is clear that molecular electronics will be self-assembled but self-assembly means inherent errors that we will have to learn how to control or even use. In order to understand the underlying problems and complexity of these systems an interdisciplinary approach will be needed that would involve physicists, chemists and biologists. The aim of the meeting was to bring together such a group of people. **

Progress on dimensional downscaling of existing semiconductor systems e.g., quantum dots has also been very significant. Recently, quantum dots have been made reproducible and built with several different materials. Quite remarkably, these quasi-zero-dimensional systems that started out as a unique laboratory for studying fundamental concepts of quantum confinement**² have entered a new realm of important device applications. One other unique nanostructure that holds vast potential for future nano-electronic and nano-mechanical devices, is the carbon nanotube. These are essentially rolled up sheets of carbon hexagons. Depending on how the two-dimensional graphite sheet is rolled up, one can get armchair, zigzag or chiral nanotubes. These are extremely strong materials and also have good thermal conductivity. Depending on their structure, they can be metallic or semiconducting. Carbon nanotubes are interesting models suitable for fundamental studies of onedimensional systems. At the same time, they are proving to be very important for a wide variety of potential applications. Our book begins with an in-depth review of this system. **

We hope that the articles in this book to some extent reflect the achievements of the present times and future directions of research on nanoscopic dimensions. We are grateful to all the participants for their valuable contributions in the nanobio

meeting and in particular, to those invited speakers who submitted their excellent piece of work for publication in this book. We are thankful to Professor Peter Fulde and the Max Planck Institute, Dresden for their support and excellent cooperation. We thank in particular, Ms Katrin Lantsch for her superb assistance in making the meeting a great success. This book was typeset in Elsevier format by one of us (T. C.). He wishes to thank Ms Ambika Vanchinathan (Chennai) for her expert technical help in transforming the manuscripts written in wide variety of styles to a coherent format. He also thanks the Institute of Mathematical Sciences, Chennai for support and the Elsevier team: Dr Egbert van Wezenbeek, Mrs Linda Versteeg and Dr Donna Wilson for helping with the publication of the book.

**Tapash Chakraborty, ***Dresden, Germany *

**Francois Peeters, ***Antwerpen, Belgium *

**Uri Sivan, ***Haifa, Israel *

December 2001

**¹ C. Dekker and M.A. Ratner, Physics World, August 2001, p. 29. **

**² T. Chakraborty, Quantum Dots (Elsevier, 1999) **

**Chapter 1 **

**Electronic states and transport in carbon nanotubes **

*Tsuneya Ando ando@issp.u-tokyo.ac.jp Institute for Solid State Physics, University of Tokyo 5-1-5 Kashiwanoha, Kashiwa, Chiba 277-8581, Japan *

A brief review is given of electronic and transport properties of carbon nanotubes mainly from a theoretical point of view. The topics include a giant Aharonov-Bohm effect on the band gap and a Landau-level formation in magnetic fields, optical absorption spectra, and exciton effects. Transport properties are also discussed including absence of backward scattering except for scatterers with a potential range smaller than the lattice constant, a conductance quantization in the presence of short-range and strong scatterers such as lattice vacancies, and transport across junctions between nanotubes with different diameters. A continuum model for phonons in the long-wavelength limit and the resistivity determined by phonon scattering is reviewed as well.

**1. Introduction 2 **

**2. Electronic states 4 **

**2.1. Two-dimensional graphite 4 **

**2.2. Nanotubes 10 **

**3. Optical properties 19 **

**3.1. Dynamical conductivity 19 **

**3.2. Parallel polarization 21 **

**3.3. Perpendicular polarization 22 **

**3.4. Exciton 25 **

**3.5. Experiments 28 **

**4. Transport properties 29 **

**4.1. Effective Hamiltonian 29 **

**4.2. Absence of backward scattering 30 **

**4.3. Berry’s phase 33 **

**4.4. Experiments 38 **

**4.5. Lattice vacancies – Strong and short-range scatterers 38 **

**5. Junctions and topological defects 43 **

**5.1. Five- and seven-membered rings 43 **

**5.2. Boundary conditions 44 **

**5.3. Conductance 48 **

**6. Phonons and electron-phonon interaction 51 **

**6.1. Long wavelength phonons 51 **

**6.2. Electron-phonon interaction 54 **

**6.3. Resistivity 57 **

**7. Summary 58 **

**Acknowledgements 58 **

**References 59 **

Graphite needles called carbon nanotubes (CNs) were discovered recently **[1,2] and have been a subject of an extensive study. A CN is a few concentric tubes of two-dimensional (2D) graphite consisting of carbon-atom hexagons arranged in a helical fashion about the axis. The diameter of CNs is usually between 20 and 300 Å and their length can exceed 1 μm. The distance of adjacent sheets or walls is larger than the distance between nearest neighbor atoms in a graphite sheet and therefore electronic properties of CNs are dominated by those of a single layer CN. Single-wall nanotubes are produced in a form of ropes [3,4]. The purpose of this article is to give a brief review of recent theoretical study on electronic and transport properties of carbon nanotubes. **

**Figure 1 shows a transmission micrograph image of multi-wall nanotubes and Fig. 2 a computer graphic image of a single-wall nanotube. Carbon nanotubes can be either a metal or semiconductor, depending on their diameters and helical arrangement. The condition whether a CN is metallic or semiconducting can be obtained based on the band structure of a 2D graphite sheet and periodic boundary conditions along the circumference direction. This result was first predicted by means of a tight-binding model ignoring the effect of the tube curvature [5–14]. **

**Fig. 1 **Some examples of transmission micrograph images of carbon nanotubes **[1] . The diameter is 67, 55, and 65 Å from left to right. **

**Fig. 2 **A computer graphic image of a single-wall armchair nanotube.

These properties can be well reproduced in a ** k·p method **or an effective-mass approximation

Transport properties of CNs are interesting because of their unique topological structure. There have been some reports on experimental study of transport in CN bundles **[24] and ropes [25,26]. Transport measurements became possible for a single multi-wall nanotube [27–31] and a single single-wall nanotube [32–36]. Single-wall nanotubes usually exhibit large charging effects presumably due to nonideal contacts [37–41]. **

In this article we shall mainly discuss electronic states and transport properties of nanotubes obtained theoretically in the ** k·p method **combined with a tight-binding model. It is worth mentioning that several papers giving general reviews of electronic properties of nanotubes were published already [

In **Sect. 2, electronic states are discussed first in a nearest-neighbor tight-binding model. Then, the effective mass equation is introduced and the band structure is discussed with a special emphasis on Aharonov-Bohm effects and formation of Landau levels in magnetic fields. In Sect. 3, optical absorption is discussed in the effective-mass scheme and the nanotube is shown to behave differently in light polarization parallel or perpendicular to the axis. The importance of exciton effects is emphasized and some related experiments are discussed. **

In **Sect. 4, effects of impurity scattering are discussed and the total absence of backward scattering is pointed out except for scatterers with a potential range smaller than the lattice constant. Further, the conductance quantization in the presence of lattice vacancies, i.e., strong and short-range scatterers, is also discussed. In Sect. 5, the transport across a junction of nanotubes with different diameters through a pair of topological defects such as five- and seven-member rings is discussed. In Sect. 6, a continuum model for phonons in the long-wavelength limit is introduced and effective Hamiltonian describing electron-phonon interaction is derived. A short summary is given in Sect. 7. **

The structure of 2D graphite sheet is shown in **Fig. 3. We have the primitive translation vectors a = a. Note that a·b = – a²/2. **

**Fig. 3 **. (b) The reciprocal lattice vectors and the first Brillouin zone.

The primitive reciprocal lattice vectors ** a* **and

In a tight-binding model, the wave function is written as

where *ϕ*(** r) **is the wave function of the

**(2) **

where the energy origin has been chosen at the energy level of the *pz *orbital.

Assuming *ψA*(** RA) **∝

The energy bands are given by

It is clear that *ε±( K) = ε *±(

**Fig. 4 **Calculated band structure of a two-dimensional graphite along K → Γ → M → K shown in the inset.

In the following, we shall consider the coordinates (*x*, *y*) rotated around the origin by *η *as well as original(*x*′, *y*′) as shown in **Fig. 5. For states in the vicinity of the Fermi level ε = 0 of the 2D graphite, we assume that the total wavefunction is written as **

.

**Fig. 5 **(a) The lattice structure of a 2D graphite sheet and various quantities. We shall consider the case that 0 ≤ *η *≤ *η *. The zigzag nanotube corresponds to *η * = 0 and the armchair nanotube to *η * = *π */6. (b) The coordinate system on the cylinder surface.

The above can be written as

with

and

**(8) **

In order to obtain equations for ** F, **we first substitute

**(9) **

and

. The function *g*(** r – R) **can be replaced by a delta function when it is multiplied by a smooth function such as the envelopes, i.e.,

Noting that

we immediately obtain the left hand side of **Eq. (11) as εFA(r). As for right hand side, we should note first that **

This immediately leads to the conclusion that the first term in the right hand side of **Eq. (11) vanishes identically. To calculate the second term we first note that **

and the final result is

.

The equation for ** FB(r) **can be obtained in a similar manner and the full Schrödinger equation is given by

**(16) **

with

where

and

**(19) **

This is rewritten as

**(20) **

with **σ **. These are Dirac equation with vanishing rest mass known as Weyl’s equation.

The energy bands are given by *ε*(*k*) = ±*γ*|*k*. The corresponding density of states becomes

**(21) **

**Figure 6 gives a schematic illustration of the conic dispersion and the corresponding density of states. The density of states varies linearly as a function of the energy and vanishes at ε = 0. **

**Fig. 6 **The energy bands in the vicinity of the K and K’ points and the density of states.

The 2D graphite is conventionally called a zero-gap semiconductor because of the vanishing density of states at *ε* = 0. However, the conductivity calculated with the use of the Boltzmann transport equation is independent of the Fermi energy and the graphite shows a metallic behavior even at *ε* = 0. This is due to the fact that the scattering probability proportional to the final-state density of states vanishes at *ε* = 0 and the relaxation time becomes infinite, giving rise to a nonvanishing conductivity even in the absence of states contributing to the transport. A more refined treatment in a self-consistent Born approximation gives the result that the conductivity at *ε*and rapidly approaches the Boltzmann result with the deviation from *ε* = 0 **[48]. **

In a magnetic field *B *** A with A being **a vector potential (

**(22) **

We shall define a function *hn*(*x*, *y*) such that

Then, we have

Therefore, there is a Landau level with vanishing energy *ε*0 with the wave function

**(25) **

for the K point. Other Landau levels are at *ε* = *εn *with wave function

Similar expressions can be derived for the K’ point. The presence of the Landau level at *ε* = 0 independent of the magnetic-field strength is a remarkable feature of the Weyl equation for a neutrino.

Every structure of single tube CNs can be constructed from a monatomic layer of graphite as shown in **Fig. 5 (a). Each hexagon is denoted by the chiral vector **

In another convention for the choice of primitive translation vectors, ** L is **characterized by two integers (

**(28) **

and *ey *or *y *is along the axis of CN. Further, the origin *x* = 0 is chosen always at a point corresponding to the top side when the sheet is rolled and the point *x* = *L*/2 at point corresponding to the bottom side as is shown in **Fig. 5(b). **

A primitive translation vector in the *ey *direction is written as

**(29) **

with integer *ma *and *mb*. Now, ** T is **determined by the condition

where use has been made of *a·b* = – *a*²/2. This can be solved as

where *p *is the greatest common divisor of *na *– 2*nb *and 2*na–nb*. The first Brillouin zone of the nanotube is given by the region –*π*/*T*≤*ky*<*π*/*T *with

**(32) **

The unit cell is formed by the rectangular region determined by *L *and *T*.

For nanotubes with sufficiently large diameter, effects of mixing between *π *bands and *σ *bands and change in the coupling between *π *orbitals can safely be neglected. Then, the energy bands of a nanotube are obtained simply by imposing periodic boundary conditions along the circumference direction, i.e., *ψ*(*r* + *L*) = *ψ*(** r). **This leads to the condition exp(

The band structure of a nanotube depends critically on whether the K and K’ points in the Brillouin zone of the 2D graphite are included in the allowed wave vectors when the 2D graphite is rolled into a nanotube. This can be understood by considering exp(i** K·L) **and exp(i

where *v *is an integer (0, ±1) determined by

**(34) **

with integer *N*. This shows that for *v* = 0 the nanotube becomes metallic because two bands cross at the wave vector corresponding to K and K’ points without a gap. When *v* = ±l, on the other hand, there is a nonzero gap between valence and conduction bands and the nanotube is semiconducting.

For translation ** r → r + T the **Bloch function at the K and K’ points acquires the phase

**(35) **

where *μ* = 0 or ±1 is determined by

**(36) **

with integer *M*. When *v* = 0, therefore, the K and K’ points are mapped onto *k*0 = +2*πμ*, respectively, in the one-dimensional Brillouin zone of the nanotube. At these points two one-dimensional bands cross each other without a gap.

**Table 1 **

**Parameters for zigzag and armchair nanotubes. **

A nanotube has a helical structure for general ** L. **There are two kinds of nonhelical nanotubes, zigzag with (

**Fig. 7 **The chiral vector ** L and **the primitive lattice vector

In a tight-binding model, the periodic boundary condition *ψ*(*r*+*L*) = *ψ*(** r) **is converted into

It is then straightforward to calculate the band structure of nanotubes when a tight-binding model is used. **Figures 8 and 9 show some examples for zigzag and armchair nanotubes. Figure 10 shows the band gap of zigzag nanotube as a function of the circumference length. **

**Fig. 8 **Some examples of the band structure obtained in a tight-binding model for zigzag nanotubes.

**Fig. 9 **An example of the band structure of an armchair nanotube.

**Fig. 10 **The band gap of zigzag nanotubes with ( *n a *, *n b *) = ( *m *, 0) as a function of *m *. The dotted line shows the band gap obtained in a ** k · p approximation **and the black dots those of a tight-binding model.

The periodic boundary conditions **Eq. (37) can be converted into those for the envelope functions by substituting Eq. (6) into the above, then by multiplication of them by g(r – RA)a(RA) or g(r – RB)a(RB), and finally by summation of them over RA or Rb. Explicitly, we have **

The wave function on the cylinder surface is given by a plane wave ** FK(r) **∝ exp(i

**(39) **

and *ky = k *in the above ** k·p equation **as

**(40) **

where *L* = |*L*|, *n *is an integer, and *s* = +1 and –1 represent the conduction and valence bands, respectively. The corresponding wave functions are written as

with

**(42) **

where *A *is the length of the nanotube. **Figure 11 shows the band structure in the vicinity of the K point for v = 0 and + 1. For the band n = 0 of a metallic nanotube v = 0, in particular, **

**Fig. 11 **Energy bands obtained in the effective-mass approximation for *v * = 0 (left) and *v * = + 1 (right).

Because of the one-dimensional energy band, the density of states remains nonzero even for *ε* = 0 and the system is metallic for *v* = 0. In fact, the density of states for the K point is given by

This is quite in contrast to the graphite sheet for which the density of states vanishes at *ε* = 0 even if the band gap vanishes. Each energy band of metallic CNs is two-fold degenerate except those for *n* = 0.

The energy bands and wave functions for the K’ point are obtained by replacing *v *by –*v *in the above equations. Therefore, the energy bands are completely same at K and K’ points and CN becomes metallic for *v* = 0 and semiconducting with gap

**(45) **

for *v* = ±l. **Figure 10 compares this gap to that obtained in a tight-binding model. **

A magnetic field applied parallel to the axis, i.e., in the presence of a magnetic flux *ϕ *passing through the cross section as shown in **Fig. 12, leads to the change in the boundary condition, ψ(r + L) = ψ(r) exp(+2πiφ) with φ = ϕ/ϕ0, where ϕ0 = ch/e is the magnetic flux quantum. Consequently, kv(n) is replaced by Kvφ(n) with **

**(46) **

The corresponding result for the K’ point is again obtained by the replacement *v *→ – *v*. The band gap exhibits an oscillation between 0 and 2*πγ*/*L *with period *ϕ*0 as shown in **Fig. 13. This giant Aharonov-Bohm (AB) effect on the band gap is a unique property of CNs. The AB effect appears also in a tunneling conductance across a finite-length CN [49]. **

**Fig. 12 **A cylinder in the presence of magnetic flux *ϕ *passing through its cross section.

**Fig. 13 **Aharonov-Bohm effect on the band gap. In the case of a semiconducting nanotube with *v * = +1, the gap for *v * = +1 corresponds to the K point and that for *v * = –1 to the K’ point.

In the presence of a magnetic field *B *perpendicular to the tube axis as shown in **Fig. 14, we can use the gauge **

**(47) **

and the effective field for electrons in a CN is given by the component perpendicular to the surface, i.e., *B*(*x*) = *B *cos(2*πx*/*L*). The parameter characterizing its strength is given by *α* = (*L*/2*πl*)², In the case of *α *l, the field can be regarded as a small perturbation, while in the case of *α *l, Landau levels are formed on the cylinder surface.

**Fig. 14 **A nanotube in the presence of a magnetic field *B *in the direction perpendicular to the axis.

Consider a metallic nanotube as an example. The energy levels and wavefunctions are analytically obtained for *ε* = 0 in this case **[50]. First, define a nonunitary matrix **

with

**(49) **

Then, we have

**(50) **

at *ε*in nonzero *B*.

Therefore, the wave functions are given by

with

where *s* = +1 and –1 for the conduction and valence band, respectively, and *I*0(*z*) is the modified Bessel function of the first kind defined as

**(53) **

In high magnetic fields (*α *1), ** F– **is localized around

**(54) **

This means that the group velocity for states at *ε* = 0 decreases and consequently the density of states increases exponentially with the increase of the magnetic field in the high-field regime. The wavefunction for the K’ point can be obtained in a similar manner.

**Figure 15 gives some examples of energy bands of a metallic CN in perpendicular magnetic fields [15], which clearly shows the formation of flat Landau levels at the Fermi level in high fields. It is worth mentioning that there is no difference in the spectra between metallic and semiconducting CNs and in the presence and absence of an AB flux for ( L/2πl1, because the wave function is localized in the circumference direction and the boundary condition becomes irrelevant. **

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