EEE 6403

Quantum Phenomena in Nanostructure

Assignment-4
Problem
It is instructive to calculate the current in a 1-D nanosystem using Landauer’s expression for
ballistic current.

To do this, consider an asymmetrical rectangular barrier and imagine this to represent a 1-D
transistor, with Region 1 (U1) being the source, Region 2 (U2) being the channel, and Region 3
(U3) being the drain. For a particular example, take the energies in eV to be 0, 0.1, and -0.5 for U1,
U2, and U3, respectively. Take the effective masses as m1∗ = m3∗ = 0.3m0 and m2∗ = 0.1m0.
Make the channel 10 nm long and solve for the transmission probability T(E) for energies up
to about 10kBT above U1.

(a) Plot T(E) vs. E.

Derive the analytical expression for transmission coefficient and verify the result with NEGF
approach.

(b) Plot J(E) vs. E.

Assume Fermi level for the source and drain regions to be 0 and -0.5 eV, respectively.

(c) Integrate the spectral current density J(E) to find the total current.

Submitted by:

Name: Sumaiya Wahid

Student ID: 0417062215

 THEORY
In Quantum ballistic transport Non Equilibrium Greens function (NEGF) method is used to solve
the Schrodinger equation in transport direction and analyze quantum transport. Greens Function
can be written as [1]:

G   E  i  H   L   R 
1

Where E is the electron kinetic energy, H is the Hamiltonian operator and  represents self-energy.

Fig: A device driven out of equilibrium by two contacts with different Fermi levels μ1 and μ2
and self-consistent procedure for determining the density matrix

Here, scattering self energies,  S  0

For left contact: 1   L
For right contact:  2   R
The expressions for H and  can be given by [1]:

2
Here, t   and V  V (n)
2ma 2

Now,

 2 t  U  E    2t  U  E   4t 2
2

g
2t 2
  t 2 g

For left/right contact:  L/ R  i ( L/ R  † L/ R )

Then,
Transmission coefficient, T(E)  Trace  LG  RG † 

From Landauer’s expression for ballistic current, we can get the spectral current density, given by [2]:
2q
J (E)  T ( E )  f S ( E )  f D ( E )
h
Here f S ( E ) and f D ( E ) are the Fermi distribution functions for source and drain respectively.


J(E) can be integrated to determine the total current, J  J ( E )dE
E
In case of 1-D system, there is no distinction between current and current density and both have a unit of
Ampere (A) [2].

Derivation of Transmission coefficient T(E):

Potential
U2

U1

U3

Let us assume an electron with energy E ( U1  E  U 2 ) is moving from left to right. We have to find
the transmission probability for the barrier U 2 .
The Schrodinger Equation for all 3 regions are:

2
d  1 d 
    U  E   0
2 dx  m* dx 
The boundary condition at the interfaces are:
i)  must be continuous
1 d
ii) must be continuous.
m* dx

The solutions of wavefunctions at 3 different regions are:

 1  x   Ae ik x  Be  ik x ; x  0
1 1

 2  x   Ce k  x  De  k  x ; 0  x  d
2 2

 3  x   Ee ik x 3
; xd
Where A-E are coefficients and the wavenumbers are-

2m1* (E  U1 )
k1 

2m2* (E  U 2 )
k2   ik2

2m2* (U 2  E)
k2 

2m3* (E  U 3 )
k3 

Applying boundary conditions:

At x=0:

1  x   2  x 

 A  B  C  D ………(1)
1 d 1 ( x ) 1 d 2 ( x )
*
 *
m1 dx m2 dx

ik1 k
 *
( A  B )  2* (C  D)
m1 m1

k2 m1*
 ( A  B)  (C  D) ……..(2)
ik1m1*

At x=d:

 2  x   3  x 

 Ce ik2 d  De  ik2 d  Ee ik3d ………(3)

1 d 2 ( x ) 1 d 3 ( x )
*
 *
m2 dx m3 dx
 k2 ik
 *
(Ce ik2 d  De  ik2 d )  3* Ee ik3d
m2 m3

ik3m2*
 (Ce ik2 d  De  ik2 d )  Ee ik3d ……..(4)
k2 m3
*

Now (3)+(4) 

 ik m * 
2Ce ik2 d  E 1  3 *2  e ik3d
 k2 m3 

E  ik3m2*   ik3  k2 d

C  1  e ………..(5)
2 k2 m3* 

Now (3)-(4) 

 ik m * 
2 De  ik2 d  E 1  3 *2  e ik3d
 k2 m3 

E  ik3m2*   ik3  k2 d

D 1  e ………..(6)
2 k2 m3* 

Replacing the values of C and D in (1) and (2):

E  ik3 m2*   ik3  k2 d E  ik3m2*   ik3  k2 d

A B  1  e  1  e
2 k2 m3*  2 k2 m3* 

E ik3d  k2 d ik m * ik  k  d 
 A B  e  e  e  k2 d   3 *2  e k2 d  e  k2 d  e  3 2   …..(7)
2  k2 m3 

k2 m1*  E  ik3m2*   ik3 k2 d E  ik3m2*   ik3 k2 d 

( A  B)   1  e  1  e 
ik1m1*  2  k2 m3*  2 k2 m3*  

k2 m1* E ik3d   k2 d ik3m2* k2 d 

 ( A  B)  *
e   e  e k2 d
  * 
k2 m3
e  e  k2 d   ……..(8)
ik1m1 2  
Now (7)+(8) 

 k m *   k  m* k m*  
2 A  Ee ik3d 1  3 1*  cosh(k2d )  i  2 1*  3 2*  sinh(k2d ) 
 k1m3   k1m1 k2 m3  
 1
E
2  k m *  2  k2 m1* k3m2* 
2

  4  1  3 1
 cosh 2
( k  d )     sinh 2
( k  d ) 
A  k1m3 
* 2
 1 1
k m *
k  m *
2 3 
2


Transmission Coefficient can be expressed as [2, 3]:

2
k m* E
T ( E )  3 1*
k1m3 A
1
k3m1*  k3m1*  
2 2
 k2 m1* k3m2* 
T ( E )  4  1   cosh 2
( k  d )     sinh 2
( k  d )  ; for U1  E  U 2
k1m2* k2 m3* 
2 2
k1m3*  k1m3*   

Similarly,
1
k3m1*  k3m1*  
2 2
 k2 m1* k3m2* 
T ( E )  4   1   cos 2
( k  d )     sin 2
( k  d )  ; for E  U 2
k1m3*  k1m3* 
2
 1 2
k m *
k  m *
2 3 
2



RESULTS

Plot of the asymmetric 1D Potential Barrier:

(a) Plot of Transmission Coefficient:

(For m1*  m2*  m3* )

(For m1*  m3*  m2* )

(b) Plot of Spectral Current Density:

(For m1*  m2*  m3* )

(For m1*  m3*  m2* )

(c) Calculated Total Current:
(For m1*  m2*  m3* ):

I_total = I_total_theory =
1.8706e-08 A (18.706 nA) 1.8730e-08 A (18.703 nA)

(For m1*  m3*  m2* ):

I_total = I_total_theory =
2.666744090501101e-08 A (26.67 nA) 2.669118419888329e-08 A (26.69 nA)

MATLAB CODE

clear all
close all
clc
q=1.6e-19; h=6.63e-34;
hcut= h/2/pi; kB = 1.38e-23; T = 300;
kbt= (kB*T)/q; %in eV
m0=9.11e-31;
m1=0.1; m2=0.3; m3=0.1;
m1=m1*m0; m2=m2*m0; m3=m3*m0;
U1=0; U2=.1; U3=-0.5;

d1=20e-9; d2=10e-9; d3=20e-9; %lengths of source, channel and drain regions

respectively

delx=1.010101010101003e-10;

x1= -d1:delx:0; N1=length(x1); %no of points in source

x2= 0+delx:delx:d2; N2=length(x2); %no of points in channel
x3= d2+delx:delx:d2+d3; N3=length(x3); %no of points in drain

N=N1+N2+N3; %total no of points

x= [x1 x2 x3];

t1 = hcut^2/2/m1/delx^2/q;
t2 = hcut^2/2/m2/delx^2/q;
t3 = hcut^2/2/m3/delx^2/q;

U=zeros(1,N);
for idx=1:length(x)
reg2= ismember(x(idx),x2);
reg3= ismember(x(idx),x3);
if (reg2)
U(idx)=U2;
elseif (reg3)
U(idx)=U3;
end
end
figure(1)
plot(x,U); %potential profile
xlabel('Position (m)')
ylabel('Energy (eV)')
title('1D Potential Barrier')

Ham1=zeros(N+2,N+2);
for i=2:N+1
Ham1(i,i)=2;
Ham1(i,i+1)=-1;
Ham1(i,i-1)=-1;
end
Ham2= Ham1(:, 2:N+1);
Ham= Ham2(2:N+1,:);

H1= [t1*Ham(1:N1,:) ; t2*Ham(N1+1:N1+N2,:); t3*Ham(N1+N2+1:end,:)];

H_=H1+diag(U); %Hamiltonian matrix

En_=linspace(0, U1+10*kbt, 500); %Energy grid

sigmaL=zeros(N,N); %self energy

sigmaR=zeros(N,N); %self energy

G=H_*0; %Green's Function

TE=En_.*0; %Transmission Coefficient
TT=En_.*0; %Theoretical Transmission Coefficient
for ii=1:length(En_)

EL=2*t1+U1-En_(ii);
gL=(EL+sqrt(EL^2-4*(t1^2)))/(2)/(-t1^2);
sigmaL(1,1)=(-t1^2)*gL;
gammaL = 1i*(sigmaL-sigmaL');

ER=2*t3+U3-En_(ii);
gR=(ER+sqrt(ER^2-4*(t3^2)))/(2)/(-t3^2);
sigmaR(N,N)=(-t3^2)*gR;
gammaR = 1i*(sigmaR-sigmaR');

EI = (En_(ii)-1i*10e-20)*eye(N);
G_ = inv(EI-H_+sigmaL+sigmaR); %Green Function
TE(ii) = real(trace(gammaL*G_*gammaR*G_'));

%% Theoretical approach to determine T(E)

k1=(1/hcut)*sqrt(2*m1*q*(En_(ii)-U1));
K2(ii)=(1/hcut)*sqrt(2*m2*q*(En_(ii)-U2));
K2_(ii)=(1/hcut)*sqrt(2*m2*q*(U2-En_(ii)));
k3=(1/hcut)*sqrt(2*m3*q*(En_(ii)-U3));

if (En_(ii)>U1 & En_(ii)<U2)

k2=K2_(ii);
num=(4*k3*m1)/(k1*m3);
denum=(1+(m1*k3/m3/k1))^2*(cosh(k2*d2))^2+((k2/k1)-
(k3/k2))^2*(sinh(k2*d2))^2;
TT(ii)=real(num/denum);
elseif En_(ii)>U2
k2=K2(ii);
num=(4*k3*m1)/(k1*m3);

denum=(1+(m1*k3/m3/k1))^2*(cos(k2*d2))^2+((k2/k1)+(k3/k2))^2*(sin(k2*d2))^2;
TT(ii)=real(num/denum);
end

%% Calculation of Spectral Current Density

f1(ii)=1/(1+exp((En_(ii)-U1)/kbt)); %fermi function for left contact
f3(ii)=1/(1+exp((En_(ii)-U3)/kbt)); %fermi function for right contact
I_density(ii)= (2*q/h)*TE(ii)*(f1(ii)-f3(ii)); %spectral current density
I_density_theory(ii) = (2*q/h)*TT(ii)*(f1(ii)-f3(ii));
end

%% Calculation of total current

I_total=trapz(En_*q,I_density)
I_total_theory=trapz(En_*q,I_density_theory)
%%
figure(2)
plot(En_,TE, 'b') %Plot from NEGF
hold on
plot(En_, TT, 'r') %Plot from Theory
xlabel('Energy (eV)')
ylabel('Transmission Coefficient T(E)')
title('Transmission Coefficient vs Energy')
hold off

figure(3)
plot(En_,I_density, 'b')
hold on
plot(En_,I_density_theory, 'r')
xlabel('Energy (eV)')
ylabel('Spectral Current Density J(E)')
title('Spectral Current Density vs Energy')
hold off

REFERENCE
[1] I. Appelbaum, T Wang, J.D. Joannopoulos and V. Narayanamurti, “Ballistic hot-electron transport in nanoscale
semiconductor heterostructures: Exact self-energy of a three-dimensional periodic tight-binding Hamiltonian”, Phys.
Rev. B, 69, 16, 165301, 2004. DOI: 10.1103/PhysRevB.69.165301

[2] D.L. Pulfrey, “Understanding modern transistors and diodes”, Cambridge University Press, New York NY, 2010.

[3] G. A. Ibitola and O. Ajanaku, “Quantum Mechanical Potential Step Functions, Barriers, Wells and the Tunneling
Effect”, World Journal of Applied Physics, 1, 2, 59-66, 2016. DOI: 10.11648/j.wjap.20160102.15