Non-equilibrium Green’s Function Calculation of Optical Absorption in Nano Optoelectronic Devices

Oka Kurniawan, Ping Bai, and Er Ping Li

Computational Electronics and PhotonicsInstitute of High Performance ComputingSingapore 138632Email: kurniawano@ihpc.a-star.edu.sg

Abstract

—The high speed of optical devices motivates theintegration between electronics and photonics. One of the mostcommon optoelectronic devices used for such integration is aphotodetector. This paper describes the formulation of an opticalabsorption inside a photodetector using the Non-equilibriumGreen’s Function (NEGF) framework. To illustrate the use of theformulation, optical properties of a double barrier quantum wellphotodetector are simulated. The photocurrent and the spectralresponse of the photodetector are calculated and presented.We also study the effect of varying various bias voltage andintroducing non-uniformity in the effective mass. It is foundthat the peak locations do not change signiﬁcantly under thesevariations.

I. I

NTRODUCTION

Computational electronics with optical properties for nanodevices is gaining interest. In the past, most quantum transportcalculation focuses on the ballistic regime. With the introduc-tion of Non-equilibrium Green’s Function (NEGF), the phase-breaking phenomena can be included into the calculationthrough the self-energy matrices [1]–[5]. In most cases studiedso far, the only phase-breaking phenomena is the phononscatterings [2], [5]–[8]. Phonon scatterings cause the electrontransport to be no longer in the ballistic regime. Besidesscatterings due to the phonon, electrons are also scattered byphoton or light. This physical phenomena is signiﬁcant foroptoelectronic devices such as photodetectors and lasers.Very few studies deal with electrons interaction with lightwithin the NEGF framework. Theoretically, the electrons in-teraction with light is included into the computation in thesame manner as the phonon scatterings, which is through theself-energy matrices. The real problem, then, is to obtain theexpressions for these self-energy matrices. The self-energymatrices are used to take into account both optical emissionas well as optical absorption.Recently, some results for optical absorption in carbonnanotube 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 tunnelingdiode [12]. Results obtained by Henrickson, however, requirea terminating barrier in one side of the diode to ensure no hole-current correction is present in one of the contacts (Fig. 1).Moreover, the work in [12] did not calculate the photocurrentwhen the device is under bias. In fact, applying a bias to thedevice is a common operation for photodetectors, such as theone found in Quantum Well Infrared Photodetectors (QWIP)[13].

Fig. 1. Schematic of the resonant tunneling diode used in simulation. Thecollector side on the right has a terminating barrier of 0.2 eV.

In this work we extend the results obtained by Henricksonfor semiconductor materials, and we show that a photocurrentcan be calculated for the case under bias and without aterminating barrier. First, we will lay out the formulation forthe optical absorption calculation within the NEGF framework.Then, we will show that our calculation is able to duplicate theresults obtained by Henrickson for the case of zero bias witha terminating barrier. After that, we will further show the casewhen the device is under bias and the terminating barrier is notpresent (Fig. 2). Lastly, we studied the effect of introducing anon-uniform effective mass, which was neglected in [12].

Fig. 2. Schematic of a resonant tunneling diode under

bias.

II. O

PTICAL

BSORPTION

ALCULATION

A. NEGF Formulation

The interaction between the photon and the electrons in thedevice is included into the Non-equilibrium Green’s Function

(NEGF) calculation through the self-energy matrices. Beforewe obtain the expressions for these self-energy matrices,we ﬁrst need to express the interaction Hamiltonian. Theinteraction Hamiltonian in the second quantized form is givenby







†

(1)where

and

are the site-basis eigenstates. The term

†

and

are the creation and the annihilation operator. The matrixelement of





· 



(2)where

is the momentum operator. Now, if we use the ﬁnitedifference method to discretize the Hamiltonian, it can beshown that





−

ıωt

†

ıωt



(3)where

hı



√

NωǫcI

(4)In the above expression,

is the grid spacing,

and

arethe relative permeability and relative permittivity respectively.The term

is the number of photon,

is the frequency of the photon, and

is the photon ﬂux. Lastly,



∗

+ 1

−

∗

−

else(5)and the other symbols have their usual meanings. Note that

∗

is the effective mass at the site

.Now, following the steps in [12], it can be shown that theself-energy matrices are given by

>rs

(

) =



[

> pq

(

+ ¯

hω

)+ (

+ 1)

> pq

(

−

hω

)]

(6)

<rs

(

) =



[

< pq

(

−

hω

)+ (

+ 1)

< pq

(

+ ¯

hω

)]

(7)and

(

) =

†

(8)

(

) = (

)

†

(9)The main calculation, then, is to obtain the retarded Green’sfunction

. The retarded Green’s function is calculated foreach energy grid from

(

) = [

ıη

−

diag

(

)

−

]

−

(10)where

is the overlap matrix, and for ﬁnite differenceit is simply an identity matrix

. The term

is a smallpositive number added to the energy,

is the unperturbedHamiltonian matrix of the device,

is a diagonal matrix thattakes into account the potential drop due to the bias. The terms

and

are the self-energy matrices for the left and rightcontacts and are given by [5]

−

exp(

ika

)

(11)where

= ¯

∗

)

, and

∗

is the effective mass atcontact

, and

is the grid spacing. The term

can beobtained from the following dispersion relation.

+ 2

−

cos

)

(12)Finally,

in (10) is the electron-photon self-energy matrixwhich elements are given by the expressions in (6) and (7).Once the Green’s functions are calculated, we can obtainthe other properties such as electron density, local density of states, and the photocurrent.The expression for the current at the contacts can be writtenas

qπ



(

−

(

)

−

(

))

(13)where the site index are

= 0

,...,n

−

. Note thatthe current is calculated from the last two nodes at the righthand side. We have taken into account the spin degeneracy inthe above expression.

B. Numerical Calculation

The previous calculation was implemented using a C++code. The code starts by initializing the conduction bandenergy, number of grids, grid spacing, permittivity, and thepermeability. For the case when the terminating barrier ispresent, we add the height of the terminating barrier to theconduction band in the right contact. For the case when thedevice is under bias, no terminating barrier is added.Two energy grids are initialized in the code. One is the gridfor the photon energy,

hω

, and the other one is the grid for theenergy integral in the Green’s function calculation (13). Thephoton energy grid spans from 0.1 to 2.5 eV. On the otherhand, the energy integration grid spans from -0.3 to 2.9 eV.the photocurrent response is computed or each photon energy.To compute the photocurrent response, the main task is toobtain the Green’s functions. To do this, ﬁrst, the self-energymatrices for the contacts are calculated from (11) and (12).With this, the non-interacting retarded Green’s function can becalculated from (10) with zero

. Once the retarded Green’sfunction is obtained, the less-than Green’s function for thenon-interacting case is calculated from (8). We calculate allthese matrices for two energy levels. One is at

, and theother one at

−

hω

.Now, we are ready to compute the photon interaction part.Before we do this, we can simplify (6) and (7) for the casewhen the only dominant process is the optical absorption. Forthis case, the expressions become simply

>rs

(

) =



> pq

(

+ ¯

hω

)

(14)

and

<rs

(

) =



< pq

(

−

hω

)

(15)From these expressions, the self-energy matrices

< ph

arecomputed. And hence, the less-than Green’s function for the

interacting

case, i.e.

< ph

, is simply obtained from (8). In thislast calculation, we approximate the retarted Green’s functionneeded 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

(16)where

is the photon ﬂux at energy

hω

.It is important to note that

< ph

, which is used to obtainthe photocurrent, gives the distribution of the photoexcitedelectrons and not the total electron population. The reasonis that, in order to obtain the total electrons, we need tocalculate self-consistently

by iteration until convergenceis achieved. In the steps described above, however, we stop atthe ﬁrst iteration. To obtain a more accurate total current ortotal electron density, we have to perform at least one moreiteration of the self-energies. This second iteration calculatesthe ﬁrst-order correction to

.III. P

HOTOCURRENT USING

NEGF

A. Veriﬁcation

We ﬁrst compare our calculation results with that of Hen-rickson’s [12] which uses a terminating barrier on one sideof the resonant tunneling diode. The resonant tunneling diodeis built from GaAs/GaAlAs materials (Fig. 1). Since uniformmaterial properties are used in [12], GaAs properties are usedthroughout the ﬁrst simulation. We present the result for thenon-uniform material properties in a latter part of this paper.The grid spacing is set to 0.25 nm. And using this gridspacing, we follow the same device dimension as the case in[12], i.e. barrier width of 2 nm and quantum well width of 5 nm. The barrier height is set to 2 eV, which is rather largefor GaAs system. Nevertheless, our purpose is to verify theresults with that in [12], and so we will follow closely thestructure used in that work.As mentioned in the Introduction, the case considered byHenrickson requires us to add a terminating barrier as shownat the right contact in Fig. 1. The reason for this additionis that once an electron jumps to an excited state, it leavesa hole-carrier behind. This hole-carrier can tunnel outside thebarrier and produce a current. When one calculates the currentat one terminal, the net current will be zero. To overcome this,Henrickson adds a terminating barrier. Hence, the only currentcalculated 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 occupiedby electron, the Fermi level must be set above the ground state

-8

-7

-6

-5

-4

-3

-2

-1

0 0.5 1 1.5 2 2.5

P h o t o c u r r e n t R e s p o n s e , R

( n m

/ p h o t o n )

Photon Energy (eV)Our SimulationHenrickson’s

Fig. 3. Comparison of photocurrent calculation with results from Henricksonfor the case of zero bias. The ﬁrst peak agrees considerably well.

energy. By setting the Fermi level to 0.17 eV, the ground statebecomes occupied and is ready to be excited by photons.Now, we are ready to present our calculation result incomparison to Henrickson’s. Fig. 3 shows that our calculationresult produces a reasonably accurate photocurrent for thestructure proposed in [12]. In fact, no significant differencecan be observed for the first peak. The slight differences on theother peaks are due to the difference in the band energy modelused for the Hamiltonian. In our case, we use a simple effectivemass approximation with finite difference discretization. It isknown that single band Hamiltonian, such as the one we usehere, tends to overestimate the eigenenergies [7].

B. Spectral Response under Various Bias

-5

-4

-3

-2

-1

0 0.5 1 1.5 2 2.5

P h o t o c u r r e n t R e s p o n s e , R

( n m

/ p h o t o n )

Photon Energy (eV)0.41.11.9V

= 0.05 VV

= 0.10 VV

= 0.20 V

Fig. 4. Photocurrent calculation under various bias voltage. Peak locationdoes not change signiﬁcantly under bias.

After verifying our results, we now turn to the case when theresonant tunneling diode is biased and no terminating barrieris 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 biasedwith 0.05 V, 0.10 V, and 0.20 V. It can be observed that thepeak locations do not change signiﬁcantly. The three peaks arelocated around 0.4 eV, 1.1 eV, and 1.9 eV respectively. How dowe obtain these peak locations? Looking at the eigenenergiesinside the well gives us the answer.