# 2. Quantum transport—WKB approximation

## 2.1. Requirements

### 2.1.2. Python script

• qtcad/examples/tutorials/WKB_current.py

## 2.2. Briefing

In this tutorial, we will again demonstrate how to perform a quantum transport calculation. This calculation will be similar to the one demonstrated in Quantum transport—Master equation, however it will include a method for getting a quantitative estimate of the values of the currents being investigated. This method is based on the WKB approximation.

## 2.3. Setting up the device

### 2.3.2. Load data and device setup

This section is identical to the example creating_dot.py presented in Schrödinger equation for a quantum dot, in which more details may be found. In short, we set up a device which has a lead, a quantum dot, and another lead. There are also potential barriers between each lead and the dot.

# Paths to mesh file and output files
script_dir = pathlib.Path(__file__).parent.resolve()
scalingFactor = 1e-9
mesh = Mesh(scalingFactor, str(path_mesh))

# Create the device from the mesh
d = Device(mesh, conf_carriers="e")

d.new_region('dot', mt.GaAs)
d.new_region('barrier', mt.GaAs)
d.new_region('barrier2', mt.GaAs)

# Global nodes
x = mesh.glob_nodes[:, 0]
y = mesh.glob_nodes[:, 1]
z = mesh.glob_nodes[:, 2]

# Potential along y and z
# Position of the harmonic oscillator minimum
y0 = 0
z0 = 0
Ky = 2e-7 # Parabolic in y
Kz = 1e-4 # Parabolic in z
Vy = Ky/2.*(y-y0)**2
Vz = Kz/2. * (z-z0)**2
# Set the potential energy
d.set_V(Vy + Vz)

# Add the potential energy along x

# Create submesh
dotmesh = SubMesh(d.mesh, ['dot', 'barrier', 'barrier2'])
# Create subdevice
dot = SubDevice(d, dotmesh)
# Solve the Schrodinger equation.
# Configure the Schrödinger solver
params_schrod = SingleBodySolverParams()
params_schrod.num_states = 10 # Number of energy levels to consider
params_schrod.tol = 1e-9 # Set the tolerance for convergence

# Create solver
s = Solver(dot, solver_params=params_schrod)
s.solve() # solve


Now that the dot has been initialized and its eigenenergies solved for, we focus on the leads. We initialize two lead objects: a left lead (source) and a right lead (drain). Currently, QTCAD only supports one type of lead where the eigenstates are explicitly modeled; this is based on the WKB approximation. Since the WKB approximation only works for problems with one spatial dimension, we must reduce the Schrödinger equation for the leads from three to one dimension. To achieve this dimensional reduction, we rely on an approximation: we will assume that the potential for the leads is separable, i.e.

$V_{ \textrm{lead}} \left( x, y, z \right) = V_x \left( x \right) + V_y \left( y \right) + V_z \left( z \right)$

The potentials $$V_x \left( x \right)$$, $$V_y \left( y \right)$$, and $$V_z \left( z \right)$$ are determined by taking three different linecuts of the full (3D) potential. Each of these linecuts will have a fixed value for two out of the three coordinates ($$x$$, $$y$$, and $$z$$). The fixed values are given as a 3-tuple by the user and in this tutorial are stored in L_intersection and R_intersection for the left and right leads respectively. This tuple is represented schematically in the figure below. The linecuts are taken along the dashed blue lines which are determined by the tuple (x0, y0, z0).

Along the direction where we expect current, the wavefunction will be approximated using the WKB approximation, and along the other two direction, the one-dimensional Schrödinger equation will be solved. There is therefore a baked-in assumption in the procedure that the lead states are extended (propagating) only along one Cartesian coordinate, while they are fully confined along the other two. We note that in this specific example the separability approximation is exact by construction.

Along with the tuple L_intersection (or R_intersection), the WKBLead constructor also takes other inputs:

• the device d

• a list of strings that contains the tags of the regions where the dot is defined

• a list of strings that contains the tags of the regions where the lead is defined

• the intersection point defining the linecuts (see figure above)

• the direction along which the WKB approximation will be applied, i.e. the transport direction (the possible inputs are 'x', 'y', or 'z'). In this example, this direction is 'x'.

• the effective mass of electrons in both leads; this must be a scalar.

• the number of confined one-dimensional states to consider in the first transverse direction (in this case, the 'y' direction)

• the number of confined one-dimensional states to consider in the second transverse direction (in this case, the 'z' direction). We note that the “first” and “second” transverse direction are determined by taking a cyclic permutation of 'x', 'y', 'z', starting from the transport direction E.g. if the transport direction is 'y', the first and second transverse direction will be 'z' and 'x' respectively.

• the resolution (number of sample points) along the linecuts

• a list of tags for any additional regions in which the lead potential can extend beyond the quantum-dot region. In this example, the wavefunction inside the first lead ('lead' tag) may extend into the second lead ('lead2' tag) through the quantum-dot region, and vice-versa. This is only relevant to normalize the lead wavefunction in cases in which it significantly extends beyond the dot region into the other lead.

# Take linecuts to define lead potential
# Length of dot region
L_dot = 200 * scalingFactor

x0R = L_lead1 + L_dot + 10*scalingFactor

L_intersection = (x0, y0, z0)
R_intersection = (x0R, y0, z0)

mass = 1 / mt.GaAs.Me_inv[0,0]


The WKBLead objects also have built-in plotting functionalities that can be used to plot the lead wavefunction and the potential along the different linecuts mentioned above. The plot_lead_wf method takes as input:

• the total energy of the state that is to be plotted along (in this case we use a test value Etest; recall that the zero of energy is set to be the chemical potential throughout the device at equilibrium)

• the state index (quantum number) associated with the confinement along each perpendicular direction ('y' and 'z' in this example)

• the directions along which we wish the wavefunction to be plotted (here we have chosen all three directions 'x', 'y', and 'z')

# Plot lead wavefunctions for a given energy
Etest = 5e-3*ct.e


The plots produced are:

where the dashed lines are for the electron density and the solid line for the potential. We can see from these plots that the electrons are bound in the $$y$$ and $$z$$ directions, but are extended in the $$x$$ direction.

Note

The plot_lead_wf method also has an optional argument path which is None by default. If a path is given, the plot will be saved to the specified location. Otherwise, if None, the plot will be displayed on the screen.

### 2.3.4. Initializing the junction object

Once the leads and dot (device) have been initialized, we can initialize a junction object through the following interface

# Define the junction (left lead - dot - right lead)
many_body_solver_params = ManyBodySolverParams()
many_body_solver_params.num_states = 1
many_body_solver_params.n_degen = 2
many_body_solver_params=many_body_solver_params)

• dot: Junction keeps a copy of the device object representing the dot

• L_lead and R_lead: The left (source) and right (drain) leads must be given to the Junction

• n_degen: Parameter to specify the degeneracy of the single particle states. Can be used to account for e.g. spin or valley degeneracy. Set to n_degen = 2 in this example to account for spin.

• num_states: Number of one-particle eigenstates to be included in the many-body basis set. The Fock-space dimension in the following many-body simulation is thus 2^(num_states*spin)

The initialization procedure may take a while since the program will set up the many-body Hamiltonian and diagonalize it. For a junction jc, the many-body eigenenergies can be extracted via

jc.get_all_eig_energies()


After initialization one may still be able to set certain parameters through Junction-class setters, such as

jc.set_temperature(1)   # set temperature in Kelvin
jc.setVg(0.1)  # set gate voltage in volts
jc.setVs(0.1)  # set source voltage in volts
jc.setVd(0.1)  # set drain voltage in volts


The source-to-drain voltages are assumed to rigidly shift the chemical potentials of corresponding reservoirs, and applying a gate voltage effectively shifts the entire energy spectrum of the device by $$-e V_g$$, corresponding to an ideal lever arm $$\alpha=1$$.

Note that the electrostatics is not recalculated when we manually set these potential parameters. However, the actual lever arm for a given device geometry may be accounted for by setting the keyword argument alpha of the setVg method to the chosen value (different from the default value of 1). The single-particle eigenenergies are then shifted by $$-e\alpha V_g$$ when applying a gate potential $$V_g$$. The lever arm $$\alpha$$ may easily be found by finding the single-particle eigenenergies as a function of $$e V_g$$, and fitting the result to a straight line. The slope of this line then gives $$-\alpha$$.

Note

We can also use the junction, jc, to compute tunneling matrix elements between the leads and the dot. This is done by calling the get_tunneling_mat_elem method and passing the energy of the transition, an integer representing the index of the dot state involved in the transition, a tuple of two integers representing the indices of the lead state along the confined directions involved in the transition, and an index (1 or 2) to specify if we are considering tunneling from the first or second lead. For example, we could compute the tunneling matrix element for a transition at Etest from the ground subband of the left lead to the quantum-dot ground state using the following line of code: jc.get_tunneling_mat_elem(Etest, 0, (0, 0), 1)

## 2.4. Transport calculation

### 2.4.1. WKB approximation - Coulomb peaks

To calculate transport currents and statistical distribution we invoke the seq_tunnel_curr function

Il, Ir, prob = seq_tunnel_curr(junc)

• Il: charge current from source

• Ir: charge current from drain. The relationship Il+Ir=0 should be respected.

• prob: occupation probability for each many-body state in the stationary (steady-state) regime.

In this tutorial we will first produce Coulomb peaks: we will compute the current from source to drain through the dot as a function of applied gate voltage in the low bias regime. Thus, we fix the source and drain voltages so that there is a small ($$2.5 \textrm{ meV}$$) bias window:

junc.set_temperature(1) # set temperature in unit of K
# Tunnelling computed using the WKB approximation
# Set source and drain voltages to low-bias regime
junc.setVs(2.5e-3) # set source voltage in volts
junc.setVd(0.0) # set drain voltage in volts


We then sweep different gate voltages and for each compute the current using the seq_tunnel_curr function

# Compute Coulomb peaks
v_gate_rng = np.linspace(-0.001, 0.008, num=100)
currentl = []

# Progress bar for the calculation of the Coulomb peaks
number_points = v_gate_rng.size # number of sampled voltages
progress_bar_peaks = Bar("Computing Coulomb peaks",
max = number_points)

for V in v_gate_rng: # loop over gate voltage
junc.setVg(V)
Il, Ir, prob = seq_tunnel_curr(junc) # transport calculation
currentl.append(-Il)
progress_bar_peaks.next()

progress_bar_peaks.finish()

I = np.array(currentl)


Under the hood, the Junction object and the seq_tunnel_curr function compute tunneling matrix elements from the lead (WKB) states to the dot states (solutions to the Schrödinger equation), and vice-versa. These tunneling matrix elements are then used in the master equation solver to generate the currents Il and Ir, and the probabilities prob. Note that to keep track of the progress of this relatively long calculation, we have instantiated a progress bar as implemented in the progress.bar Python library.

We plot the Coulomb peaks from this calculation using

# Plot
fig, ax = plt.subplots(1)
ax.set_xlabel("Gate voltage (V)")
ax.set_ylabel("Current (nA)")
ax.plot(v_gate_rng, -I/1e-9)

plt.show()


The output is:

### 2.4.2. Visualization - Coulomb diamonds

One disadvantage of using the above approach to compute current is that it can take a significant amount of time to complete the calculation, in particular as the number of levels used in the calculation increases. One alternative is to "turn off" the WKB approximation.

# For visualization purposes only: uniform rates assumed for all transitions.
junc.WKB = False # 'Turn off' WKB approximation


In this case the Junction will assume a fixed value for all master-equation rates in the current calculation. Thus, this approach yields results that have limited quantitative meaning for the current. However, the output can still be used to get a quantitative understanding of the junction. For instance, this approach can be used to generate Coulomb diamonds and understand the location of the Coulomb blockade regime. Thus, we sweep both the gate voltage and the source-to-drain bias and compute the current for each configuration:

# Compute Coulomb diamonds.
v_gate_rng = np.linspace(-0.001, 0.008, num=150)
v_left_rng = np.linspace(-0.01, 0.01, num=150)
diam = np.zeros((v_gate_rng.size,v_left_rng.size), dtype=float)

# Progress bar for the calculation of the Coulomb diamonds
number_grid_points = v_gate_rng.size * v_left_rng.size # number of sampled grid points
progress_bar_diamond = Bar("Computing charge stability diagram",
max = number_grid_points)

for i in range(v_gate_rng.size): # loop over gate voltage
v_gate = v_gate_rng[i]
junc.setVg(v_gate)
for j in range(v_left_rng.size): # loop over source/drain voltage
v_left = v_left_rng[j]
junc.setVs( v_left)
# drain voltage is assumed to be opposite to source
junc.setVd(-v_left)
Il,Ir,prob = seq_tunnel_curr(junc) # transport calculation
diam[i,j] = Il
progress_bar_diamond.next()

progress_bar_diamond.finish()

diam = np.abs(diam[:,1:] - diam[:,:-1]) # differential conductance


Finally, we plot diam to visualize the Coulomb diamond.

# plot results
fig, axs = plt.subplots()
axs.set_ylabel('$V_s(V)$',fontsize=16)
axs.set_xlabel('$V_g(V)$',fontsize=16)
diff_cond_map = axs.imshow(np.transpose(diam), interpolation='bilinear',
extent=[v_gate_rng[0], v_gate_rng[-1],
v_left_rng[-2], v_left_rng[0]], aspect="auto")
fig.colorbar(diff_cond_map, ax=axs, label="Differential conductance (arb. units)")
fig.tight_layout()
plt.show()


The "diamonds" manifest the so-called Coulomb blockade regions in which the source-to-drain and gate voltage configuration determines a quantized electron occupation number due to Coulomb repulsion. Because we only have 1 spin-degenerate state in our calculation, there is a maximal number of two electrons permitted in the dot. The first half diamond indicates the voltage configurations with no electrons, the full diamond with 1 electron and the final half diamond with 2 electrons.

In the next tutorial (NEGF–Poisson simulations of an FD-SOI field-effect transistor with a quantum dot), we will study transport through a single quantum dot using the Non-Equilibrium Green’s Function (NEGF) technique, which enables to relaxe many of the above assumptions required for validity of the WKB approximation, but treats Coulomb interactions between electrons in the channel in an approximate mean-field manner.

## 2.5. Full code

__copyright__ = "Copyright 2024, Nanoacademic Technologies Inc."

import numpy as np
from matplotlib import pyplot as plt
import pathlib
from progress.bar import ChargingBar as Bar
from qtcad.device import constants as ct
from qtcad.device import materials as mt
from qtcad.device.schrodinger import SolverParams as SingleBodySolverParams
from qtcad.device.many_body import SolverParams as ManyBodySolverParams

# Paths to mesh file and output files
script_dir = pathlib.Path(__file__).parent.resolve()
scalingFactor = 1e-9
mesh = Mesh(scalingFactor, str(path_mesh))

# Create the device from the mesh
d = Device(mesh, conf_carriers="e")

d.new_region('dot', mt.GaAs)
d.new_region('barrier', mt.GaAs)
d.new_region('barrier2', mt.GaAs)

# Global nodes
x = mesh.glob_nodes[:, 0]
y = mesh.glob_nodes[:, 1]
z = mesh.glob_nodes[:, 2]

# Potential along y and z
# Position of the harmonic oscillator minimum
y0 = 0
z0 = 0
Ky = 2e-7 # Parabolic in y
Kz = 1e-4 # Parabolic in z
Vy = Ky/2.*(y-y0)**2
Vz = Kz/2. * (z-z0)**2
# Set the potential energy
d.set_V(Vy + Vz)

# Add the potential energy along x

# Create submesh
dotmesh = SubMesh(d.mesh, ['dot', 'barrier', 'barrier2'])
# Create subdevice
dot = SubDevice(d, dotmesh)
# Solve the Schrodinger equation.
# Configure the Schrödinger solver
params_schrod = SingleBodySolverParams()
params_schrod.num_states = 10 # Number of energy levels to consider
params_schrod.tol = 1e-9 # Set the tolerance for convergence

# Create solver
s = Solver(dot, solver_params=params_schrod)
s.solve() # solve

# Take linecuts to define lead potential
# Length of dot region
L_dot = 200 * scalingFactor

x0R = L_lead1 + L_dot + 10*scalingFactor

L_intersection = (x0, y0, z0)
R_intersection = (x0R, y0, z0)

mass = 1 / mt.GaAs.Me_inv[0,0]

# Plot lead wavefunctions for a given energy
Etest = 5e-3*ct.e

many_body_solver_params = ManyBodySolverParams()
many_body_solver_params.num_states = 1
many_body_solver_params.n_degen = 2
many_body_solver_params=many_body_solver_params)

junc.set_temperature(1) # set temperature in unit of K
# Tunnelling computed using the WKB approximation
# Set source and drain voltages to low-bias regime
junc.setVs(2.5e-3) # set source voltage in volts
junc.setVd(0.0) # set drain voltage in volts

# Compute Coulomb peaks
v_gate_rng = np.linspace(-0.001, 0.008, num=100)
currentl = []

# Progress bar for the calculation of the Coulomb peaks
number_points = v_gate_rng.size # number of sampled voltages
progress_bar_peaks = Bar("Computing Coulomb peaks",
max = number_points)

for V in v_gate_rng: # loop over gate voltage
junc.setVg(V)
Il, Ir, prob = seq_tunnel_curr(junc) # transport calculation
currentl.append(-Il)
progress_bar_peaks.next()

progress_bar_peaks.finish()

I = np.array(currentl)

# Plot
fig, ax = plt.subplots(1)
ax.set_xlabel("Gate voltage (V)")
ax.set_ylabel("Current (nA)")
ax.plot(v_gate_rng, -I/1e-9)

plt.show()

# For visualization purposes only: uniform rates assumed for all transitions.
junc.WKB = False # 'Turn off' WKB approximation

# Compute Coulomb diamonds.
v_gate_rng = np.linspace(-0.001, 0.008, num=150)
v_left_rng = np.linspace(-0.01, 0.01, num=150)
diam = np.zeros((v_gate_rng.size,v_left_rng.size), dtype=float)

# Progress bar for the calculation of the Coulomb diamonds
number_grid_points = v_gate_rng.size * v_left_rng.size # number of sampled grid points
progress_bar_diamond = Bar("Computing charge stability diagram",
max = number_grid_points)

for i in range(v_gate_rng.size): # loop over gate voltage
v_gate = v_gate_rng[i]
junc.setVg(v_gate)
for j in range(v_left_rng.size): # loop over source/drain voltage
v_left = v_left_rng[j]
junc.setVs( v_left)
# drain voltage is assumed to be opposite to source
junc.setVd(-v_left)
Il,Ir,prob = seq_tunnel_curr(junc) # transport calculation
diam[i,j] = Il
progress_bar_diamond.next()

progress_bar_diamond.finish()

diam = np.abs(diam[:,1:] - diam[:,:-1]) # differential conductance

# plot results
fig, axs = plt.subplots()
axs.set_ylabel('$V_s(V)$',fontsize=16)
axs.set_xlabel('$V_g(V)$',fontsize=16)
diff_cond_map = axs.imshow(np.transpose(diam), interpolation='bilinear',
extent=[v_gate_rng[0], v_gate_rng[-1],
v_left_rng[-2], v_left_rng[0]], aspect="auto")
fig.colorbar(diff_cond_map, ax=axs, label="Differential conductance (arb. units)")
fig.tight_layout()
plt.show()
`