Non-equilibrium Green’s Function Calculation of

Optical Absorption in Nano Optoelectronic Devices

Oka Kurniawan, Ping Bai, and Er Ping Li
Computational Electronics and Photonics
Institute of High Performance Computing
Singapore 138632
Email: kurniawano@ihpc.a-star.edu.sg

Abstract—The high speed of optical devices motivates the one found in Quantum Well Infrared Photodetectors (QWIP)
integration between electronics and photonics. One of the most [13].
common optoelectronic devices used for such integration is a
photodetector. This paper describes the formulation of an optical
absorption inside a photodetector using the Non-equilibrium
Green’s Function (NEGF) framework. To illustrate the use of the
formulation, optical properties of a double barrier quantum well
photodetector are simulated. The photocurrent and the spectral
response of the photodetector are calculated and presented.
We also study the effect of varying various bias voltage and
introducing non-uniformity in the effective mass. It is found
that the peak locations do not change significantly under these
variations.

I. I NTRODUCTION
Computational electronics with optical properties for nano Fig. 1. Schematic of the resonant tunneling diode used in simulation. The
devices is gaining interest. In the past, most quantum transport collector side on the right has a terminating barrier of 0.2 eV.
calculation focuses on the ballistic regime. With the introduc-
tion of Non-equilibrium Green’s Function (NEGF), the phase- In this work we extend the results obtained by Henrickson
breaking phenomena can be included into the calculation for semiconductor materials, and we show that a photocurrent
through the self-energy matrices [1]–[5]. In most cases studied can be calculated for the case under bias and without a
so far, the only phase-breaking phenomena is the phonon terminating barrier. First, we will lay out the formulation for
scatterings [2], [5]–[8]. Phonon scatterings cause the electron the optical absorption calculation within the NEGF framework.
transport to be no longer in the ballistic regime. Besides Then, we will show that our calculation is able to duplicate the
scatterings due to the phonon, electrons are also scattered by results obtained by Henrickson for the case of zero bias with
photon or light. This physical phenomena is significant for a terminating barrier. After that, we will further show the case
optoelectronic devices such as photodetectors and lasers. when the device is under bias and the terminating barrier is not
Very few studies deal with electrons interaction with light present (Fig. 2). Lastly, we studied the effect of introducing a
within the NEGF framework. Theoretically, the electrons in- non-uniform effective mass, which was neglected in [12].
teraction with light is included into the computation in the
same manner as the phonon scatterings, which is through the
self-energy matrices. The real problem, then, is to obtain the
expressions for these self-energy matrices. The self-energy
matrices are used to take into account both optical emission
as well as optical absorption.
Recently, some results for optical absorption in carbon
nanotube are obtained by two separate groups [9]–[11]. One of
them, Stewart and Leonard, based their calculation from the re-
sults previously obtained by Henrickson for resonant tunneling Fig. 2. Schematic of a resonant tunneling diode under Vb bias.
diode [12]. Results obtained by Henrickson, however, require
a terminating barrier in one side of the diode to ensure no hole-
II. O PTICAL A BSORPTION C ALCULATION
current correction is present in one of the contacts (Fig. 1).
Moreover, the work in [12] did not calculate the photocurrent A. NEGF Formulation
when the device is under bias. In fact, applying a bias to the The interaction between the photon and the electrons in the
device is a common operation for photodetectors, such as the device is included into the Non-equilibrium Green’s Function
(NEGF) calculation through the self-energy matrices. Before positive number added to the energy, H0 is the unperturbed
we obtain the expressions for these self-energy matrices, Hamiltonian matrix of the device, U is a diagonal matrix that
we first need to express the interaction Hamiltonian. The takes into account the potential drop due to the bias. The terms
interaction Hamiltonian in the second quantized form is given Σ1 and Σ2 are the self-energy matrices for the left and right
by contacts and are given by [5]
X Σi = −t exp (ika) (11)
H1 = hr|H 1 |sia†r as (1)
2
rs where t = h̄ /(2m∗c a2 ),
and m∗c
is the effective mass at
†
where r and s are the site-basis eigenstates. The term a and contact i, and a is the grid spacing. The term ka can be
a are the creation and the annihilation operator. The matrix obtained from the following dispersion relation.
element of H 1 is E = Ec + U + 2t(1 − cos ka) (12)
q Finally, Σph in (10) is the electron-photon self-energy matrix
hr|H 1 |si = A · hr|p|si (2)
m0 which elements are given by the expressions in (6) and (7).
where p is the momentum operator. Now, if we use the finite Once the Green’s functions are calculated, we can obtain
difference method to discretize the Hamiltonian, it can be the other properties such as electron density, local density of
shown that states, and the photocurrent.
X The expression for the current at the contacts can be written
H1 = Mrs be−ıωt + b† eıωt


(3) as
q
Z
rs
I= t(G< <
n−2,n−1 (E) − Gn−1,n−2 (E))dE (13)
where r √ πh̄
qh̄ h̄ µr ǫr where the site index are i = 0, 1, 2, . . . , n − 2, n − 1. Note that
Mrs = Iω Prs (4)
ı2a 2N ωǫc the current is calculated from the last two nodes at the right
In the above expression, a is the grid spacing, µr and ǫr are hand side. We have taken into account the spin degeneracy in
the relative permeability and relative permittivity respectively. the above expression.
The term N is the number of photon, ω is the frequency of
the photon, and Iω is the photon flux. Lastly, B. Numerical Calculation
 ∗ The previous calculation was implemented using a C++
 +1/ms , s = r + 1
 code. The code starts by initializing the conduction band
Prs = −1/m∗s , s = r − 1 (5) energy, number of grids, grid spacing, permittivity, and the

0 , else permeability. For the case when the terminating barrier is

present, we add the height of the terminating barrier to the
and the other symbols have their usual meanings. Note that
conduction band in the right contact. For the case when the
m∗s is the effective mass at the site s.
device is under bias, no terminating barrier is added.
Now, following the steps in [12], it can be shown that the
Two energy grids are initialized in the code. One is the grid
self-energy matrices are given by
for the photon energy, h̄ω, and the other one is the grid for the
X energy integral in the Green’s function calculation (13). The
Σ>
rs (E) = Mrp Mqs [N G>
pq (E + h̄ω) photon energy grid spans from 0.1 to 2.5 eV. On the other
pq hand, the energy integration grid spans from -0.3 to 2.9 eV.
+ (N + 1)G>pq (E − h̄ω)] (6) the photocurrent response is computed or each photon energy.
<
X To compute the photocurrent response, the main task is to
Σrs (E) = Mrp Mqs [N G<pq (E − h̄ω) obtain the Green’s functions. To do this, first, the self-energy
pq
matrices for the contacts are calculated from (11) and (12).
+ (N + 1)G<
pq (E + h̄ω)] (7) With this, the non-interacting retarded Green’s function can be
and calculated from (10) with zero Σph . Once the retarded Green’s
function is obtained, the less-than Green’s function for the
G< (E) = GΣ< G† (8) non-interacting case is calculated from (8). We calculate all
> < † these matrices for two energy levels. One is at E, and the
G (E) = (G ) (9)
other one at E − h̄ω.
The main calculation, then, is to obtain the retarded Green’s Now, we are ready to compute the photon interaction part.
function G. The retarded Green’s function is calculated for Before we do this, we can simplify (6) and (7) for the case
each energy grid from when the only dominant process is the optical absorption. For
G(E) = [ES + ıη − H0 − diag(U ) − Σ1 − Σ2 − Σph ]−1 (10) this case, the expressions become simply
X
where S is the overlap matrix, and for finite difference Σ>rs (E) = Mrp Mqs N G> pq (E + h̄ω) (14)
it is simply an identity matrix I. The term η is a small pq
 Photocurrent Response, RI (nm2/photon)
and 100
Our Simulation
X 10-1 Henrickson’s
Σ<
rs (E) = Mrp Mqs N G<
pq (E − h̄ω) (15)
pq 10-2

10-3
From these expressions, the self-energy matrices Σ< ph are
computed. And hence, the less-than Green’s function for the 10-4

interacting case, i.e. G<

ph , is simply obtained from (8). In this
last calculation, we approximate the retarted Green’s function
needed in (8) using the non-interacting case obtained earlier.
Once the interacting less-than Green’s function is obtained,
the photocurrent is calculated using (13). In most cases, how-
ever, we are interested in the photocurrent response function.
This photocurrent response is defined as
I ph
RI = (16)
qIω
where Iω is the photon flux at energy h̄ω.
It is important to note that G< ph , which is used to obtain
the photocurrent, gives the distribution of the photoexcited
electrons and not the total electron population. The reason
is that, in order to obtain the total electrons, we need to
calculate self-consistently G< by iteration until convergence
is achieved. In the steps described above, however, we stop at
the first iteration. To obtain a more accurate total current or
total electron density, we have to perform at least one more
iteration of the self-energies. This second iteration calculates
the first-order correction to G< .
III. P HOTOCURRENT USING NEGF
A. Verification
We first compare our calculation results with that of Hen-
10-5
10-6
10-7
10-8
0 0.5 1 1.5 2 2.5
Photon Energy (eV)
Fig. 3. Comparison of photocurrent calculation with results from Henrickson
for the case of zero bias. The first peak agrees considerably well.
energy. By setting the Fermi level to 0.17 eV, the ground state
becomes occupied and is ready to be excited by photons.
Now, we are ready to present our calculation result in
comparison to Henrickson’s. Fig. 3 shows that our calculation
result produces a reasonably accurate photocurrent for the
structure proposed in [12]. In fact, no significant difference
can be observed for the first peak. The slight differences on the
other peaks are due to the difference in the band energy model
used for the Hamiltonian. In our case, we use a simple effective
mass approximation with finite difference discretization. It is
known that single band Hamiltonian, such as the one we use
here, tends to overestimate the eigenenergies [7].
B. Spectral Response under Various Bias
Photocurrent Response, RI (nm2/photon)

rickson’s [12] which uses a terminating barrier on one side 10-1

Vb = 0.05 V
Vb = 0.10 V
of the resonant tunneling diode. The resonant tunneling diode Vb = 0.20 V
is built from GaAs/GaAlAs materials (Fig. 1). Since uniform 10-2
material properties are used in [12], GaAs properties are used
throughout the first simulation. We present the result for the
10-3
non-uniform material properties in a latter part of this paper.
The grid spacing is set to 0.25 nm. And using this grid
spacing, we follow the same device dimension as the case in 10-4
0.4 1.9
[12], i.e. barrier width of 2 nm and quantum well width of
1.1
5 nm. The barrier height is set to 2 eV, which is rather large 10-5
for GaAs system. Nevertheless, our purpose is to verify the 0 0.5 1 1.5 2 2.5
results with that in [12], and so we will follow closely the Photon Energy (eV)

structure used in that work.
As mentioned in the Introduction, the case considered by
Henrickson requires us to add a terminating barrier as shown
at the right contact in Fig. 1. The reason for this addition
is that once an electron jumps to an excited state, it leaves
a hole-carrier behind. This hole-carrier can tunnel outside the
barrier and produce a current. When one calculates the current
at one terminal, the net current will be zero. To overcome this,
Henrickson adds a terminating barrier. Hence, the only current
calculated is the electron current due to the photoexcitation.
The height for this terminating barrier is set to 0.2 eV.
To ensure that the ground state inside the well is occupied
by electron, the Fermi level must be set above the ground state
Fig. 4. Photocurrent calculation under various bias voltage. Peak location
does not change significantly under bias.
After verifying our results, we now turn to the case when the
resonant tunneling diode is biased and no terminating barrier
is present. The schematic of the problem is shown in Fig. 2.
We assume that the potential drop is linear in the channel.
Fig. 4 shows the spectral response when the device is biased
with 0.05 V, 0.10 V, and 0.20 V. It can be observed that the
peak locations do not change significantly. The three peaks are
located around 0.4 eV, 1.1 eV, and 1.9 eV respectively. How do
we obtain these peak locations? Looking at the eigenenergies
inside the well gives us the answer.

The transmission curves for the three bias voltages are
shown in Fig. 5. The resonance energies for the case of 0.2
V are located around 0.043, 0.470, 1.139, 1.957, and 2.785
eV. Taking the differences of the energies between the lowest
resonant energy and the others gives us 0.43, 1.1, and 1.9
eV. These are the peak locations of the photocurrent response
in Fig. 4. Therefore, the photocurrent peaks are the results
of electrons transition from the ground state to the excited
states by absorbing photons. Furthermore, it can be seen that
the resonant energies are shifted to the left for higher bias.
However, the distances between these peak locations do not
seem to change significantly, which explains the results in Fig.
4.
100
10-1
10-2
10-3
Transmission
10-4
10-5
10-6
10-7 Vb = 0.05 V
10-8 Vb = 0.10 V
Vb = 0.20 V
10-9
0 0.5 1 1.5 2 2.5
Energy (eV)
Fig. 5. Transmission curves for various bias voltages. Though the peaks
are shifted to the left, the distances between the peaks does not change
significantly.
C. Effects of Non-uniform Effective Mass
In the previous results, a uniform effective mass was
used. This follows [12] which uses GaAs effective mass, i.e.
0.067m0. It is interesting to study how the spectral response
would change when we use a non-uniform effective mass.
What it means is that we use the actual AlGaAs effective
mass of 0.089m0 for the barrier region and the GaAs effective
mass of 0.067m0 for the well region. This non-uniformity of
effective mass can be included in the Hamiltonian and in (5).
Fig. 6 shows the two photocurrent spectral responses for
both uniform and non-uniform effective mass. It can be seen
that the photocurrent response changes imperceptibly. The
peak locations for non-uniform effective mass remain about
the same as that for uniform effective mass. The results are
reasonable since there is no large difference between the
effective masses of AlGaAs and GaAs. This justifies the results
in [12] which uses uniform material parameters throughout its
calculations.
IV. C ONCLUSION
In conclusion, our work presents the formulation of op-
tical absorption within the Non-equilibrium Green’s Function
framework. The calculation is first verified with the previously
published results. We then show the photocurrent spectral
response when the photodetector is under various bias voltage.
Photocurrent Response, RI (nm2/photon)
10-2
uniform
non-uniform
10-3
10-4
10-5
0 0.5 1 1.5 2 2.5
Energy (eV)
Fig. 6. Photocurrent comparison between uniform and non-uniform effective
mass. The effect of non-unfiromity in effective mass is imperceptible for
GaAs/AlGaAs system.
It is observed that the photocurrent peak locations do not
change significantly under the bias considered in this work.
We then studied the effect of non-uniform effective mass. It
is also found that the effect of non-uniform effective mass is
negligible for GaAs/AlGaAs system. The computer code used
in the calculation is available upon request from the author.
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