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An approach for the simulation of active plasmonics devices is presented in this paper. In the
proposed approach, a multi-level multi-electron quantum model is applied to the solid state part
of a structure, where the electron dynamics are governed by the Pauli Exclusion Principle, state
filling and dynamical Fermi-Dirac thermalization, while for the metallic part Lorentz-Drude
dispersive model is incorporated into Maxwell’s equations. The finite difference time domain
(FDTD) method is applied to the resulting equations. For numerical results the developed
methodology is applied to a metal - semiconductor – metal (MSM) plasmonic waveguide and a
microcavity resonator.

An approach for the simulation of active plasmonics devices is presented in this paper. In the
proposed approach, a multi-level multi-electron quantum model is applied to the solid state part
of a structure, where the electron dynamics are governed by the Pauli Exclusion Principle, state
filling and dynamical Fermi-Dirac thermalization, while for the metallic part Lorentz-Drude
dispersive model is incorporated into Maxwell’s equations. The finite difference time domain
(FDTD) method is applied to the resulting equations. For numerical results the developed
methodology is applied to a metal - semiconductor – metal (MSM) plasmonic waveguide and a
microcavity resonator.

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Dispersive Model

An approach for the simulation of active plasmonics devices is presented in this paper. In the

proposed approach, a multi-level multi-electron quantum model is applied to the solid state part

of a structure, where the electron dynamics are governed by the Pauli Exclusion Principle, state

filling and dynamical Fermi-Dirac thermalization, while for the metallic part Lorentz-Drude

dispersive model is incorporated into Maxwell’s equations. The finite difference time domain

(FDTD) method is applied to the resulting equations. For numerical results the developed

1. Introduction

Until a few years ago, the miniaturization of photonics devices was a challenge due to the

recently, a new emerging area called plasmonics made it possible to go below the diffraction

limit. In plasmonics, the wave propagates at the interface of a metal and dielectric and remains

bounded. This characteristic allows the miniaturization of photonics devices below the diffraction

limit. A number of plasmonic structures, which can guide and manipulate electromagnetic

signals, have been presented in literature [1-2]. Some of the promising plasmonic structures are

surface nano-antennas, lenses, resonators, sensors, and waveguides [1-4]. Most of the work in this

area has been done on passive plasmonics [1-3] and active plasmonics is getting much attention

owing to freedom of light wave manipulation [4-7]. At the same time, complementary metal–

oxide–semiconductor (CMOS) technology is also reaching its limits due to size and RC time

delay. It is difficult to abandon the CMOS technology due its numerous applications, cheap

process and mature fabrications technologies; however, the limitations can be overcome by

candidate for this purpose, because the interface between both technologies (similar

In our paper, we incorporate the multi-level multi-electron quantum system approach into

Maxwell’s equations for the simulation of the solid state part of a plasmonic structure. The

electron dynamics in the solid state is managed by the Pauli Exclusion Principle, state filling and

dynamical Fermi-Dirac thermalization, and the approach is also applicable to the modeling of

molecular or atomic media [8]. The solid state approach has been presented for the simulation of

active photonics devices such as lasers and optical switches [9-11]. For the simulation of the

metallic part of a plasmonic structure, we incorporate a Lorentz-Drude (LD) model [12-13] into

Maxwell’s equations. The LD model deals with free electrons (intra-band effects) and bounded

electrons (inter-band effects) in metals. In this paper, both a multi-level multi-electron quantum

system and a LD approach are incorporated into Maxwell’s equations, and the resulting equations

are used to simulate active plasmonics devices. For numerical analysis the FDTD method is

applied to the resulting equations. The FDTD method has the potential to model such complex

dynamical media and their physics. A review of some advances in numerical techniques to

couple carrier dynamics with full wave dynamics is presented in [14], for this purpose stochastic

ensemble Monte Carlo (EMC) approach is applied to simulate carrier transport, while FDTD

which has concept similar to that presented in [14] to simulate nano-devices [15], where coupled

Schrodinger and Maxwell equations are used to simulate coupled carrier and full wave dynamics.

The proposed method has two main advantages compared to the methods presented in [14-15].

First advantage is that the proposed method can model intra-band and inter-band electron

transitions, i.e. transition from one energy level to other, transition from valance band to

conduction band and vice versa, while [14-15] cannot model this. The second advantage is that

the proposed methods can deal with stimulated emission. Due to these reasons the proposed

method is more promising and realistic comparatively. To our knowledge, this is the first time

domain approach which uses a realistic solid state model and LD dispersive model for the

2. Numerical Methodology

In electro-optical systems, electrons and photons are two important components. Photon

absorption causes a transition of the electron from a lower energy state to a higher energy state. In

the inverse process, when an electron moves from the conduction band to the valance band it

emits a photon. Therefore, the interaction between an electron and photon is a key factor in active

photonics devices; the same principle is adopted in this paper for the modeling and simulation of

active plasmonics devices. The LD model is used to deal with intra-band (Drude model) and

inter-band (Lorentz model) effects of metal, while the solid state media model deals with

transient intra-band and inter-band electron dynamics, the carrier thermal equilibrium process for

direct band gap semiconductors. The solid state model is formulated in such a way that it

automatically incorporates band filling and nonlinear optical effects associated with carrier

dynamics. The formulation adopted for solid state media is applicable only to direct band

The proposed methodology consists of two parts, one for metals (LD model), and the other for

D

H (1)

t

B

E (2)

t

where, D 0 r E and B 0 r H .

At near infrared and optical frequencies, the relative permittivity “ r ” of numerous metals

2pD L 2pL

r ( ) (3)

j 2 2 jD j 2 2 jL L2

where pD is the plasma frequency and D is the damping coefficient for the Drude model.

L is a weighting factor, PL is the resonance frequency, and L is the spectral width for the

Lorentz model. For the Lorentz model different number of oscillators can be considered; for

2pD L 2pL

H j 0 E jE jE (3a)

j 2 2 jD j 2 2 jL L2

After using auxiliary differential equation (ADE) approach and some simplifications of equation

(3a), we get

E Q

H 0 JD 0 L (4)

t t

J D

2pD 0 E J D D (5)

t

2 QL Q L

L 2pL E L L2 Q L (6)

t 2 t

0QL

where, equation (4) is Maxwell equation with both Drude “ J D ”and Lorentz” ” terms,

t

equation (5) is for Drude model and equation (6) is for Lorentz model and are obtained from

equation (3a). Maxwell’s equations in scalar form after incorporation of Drude and Lorentz terms

E x 1 H z H y 1 1 QLx

J Dx (7)

t 0 y z 0 t

E y 1 H x H z 1 1 QLy

J Dy (8)

t 0 z x 0 t

E z 1 H y H x 1 1 QLz

J Dz (9)

t 0 x y 0 t

H x 1 E y E z

t 0 r z y (10)

H y 1 E z E x

(11)

t 0 r x z

H z 1 E x E y

t 0 r y x (12)

As an example, after simplifying equations (5) and (6) and then by inserting them into equation

n

1 n

1

z t

2

n 1 1 t H 2 H

Ex Ex

n

y

x J Dx

n

x E xn J Dx

n

x x 0 y z 2 x 0

(13)

1

x

x E x x QLx

n n

x QLx

n 1

QLx

n

Equations (5) and (6) are simplified for x-direction in the form of equations (14) and (15)

respectively

n 1

J Dx x J Dx

n

x E xn 1 E xn (14)

QLxn1 x E xn1 E xn x QLxn x QLxn1 (15)

Where,

1

x 2

x 2

tD

,

tD

1 1

2 2

2 tL t L2

2

t 2 L 2pL

2

x 2

, x

1 tL t L2

2

1 tL t L2

2

2 2

x

1 x t x

, x 1

1 tL t L2 2 0

2

2

E P

H 0n2 (16)

t t

whereas equation (2) remain unchanged. In equation (16), P is the macroscopic polarization

density and represents total dipole moment per unit volume and can be expressed as

P( r ,t ) U m ( t ) N dip h ( r ) (17)

Where, U m (t ) is atomic dipole moment, N diph ( r ) is dipole volume density for level h within

energy width ( E ) and is specified by the number of dipoles ( N 0 ) divided by unit volume ( V ),

discretizing the conduction and valance band into different energy levels as shown in Fig. 1. In

this figure the subscript v stand for valance band and c stands for conduction band. Lines drawn

between different levels of conduction and valance band (red) show inter-band transitions, while

the lines (green) drawn in between different energy levels of conduction band represent intra-

band transitions, similarly for the case of valance band. The valance band levels are labeled as

h_v, while the conduction band levels are labeled as h_c. The occupation probability with respect

to time for each level in the conduction and valance band, and the effect of carrier densities for

different level pairs has been studied in [8]. It was observed that the electrons relaxation time to

equilibrium is much slower in conduction band as compared to the valance band. In this paper ten

energy levels are considered for both conduction and valance bands. From these levels we can

calculate intra-band and inter-band transition times, these levels are also helpful to find Fermi-

Dirac-Thermalization dynamics in the semiconductor and are discussed latter in the section.

For inter-band transition and spontaneous decay from energy level h_c to h_v, the expression is

given as

n ah n n n n n n

N h Ax .Phx Ay 1 .Phy 1 Az .Phz

1

i , j ,k

1

i , j ,k 1

i , j ,k i , j ,k i , j ,k 1

i , j ,k

1

i , j ,k

2 2 2 2 2 2 2

n

N v( h ) 1

i , j ,k

(18)

n

N C ( h ) 1 1 2

i , j ,k

2 N v( h ) 1

i , j ,k

2

h

Where, N h is number of electrons per unit volume transferred from conduction band level h_c

to valance band level h_v, ah is inter-band transition frequency , h is inter-band transition time.

Similarly the relations for intra-band transition for conduction and valance bands are also derived

Intra-band transition for conduction band from energy level h_c to h_c-1 is given by

n n

NC( h 1) 1

i , j ,k

NC( h ) 1

i , j ,k

n n

N C ( h ) 1 1 2

NC( h 1) i 1 , j ,k 1

2

i , j ,k

2 NC( h 1) 1 2 NC( h ) 1

i , j ,k i , j ,k

NC( h,h 1)

n

2 2 (19)

1

i , j ,k

2

C( h,h 1) C( h 1,h )

Where, N C ( h ,h 1 ) is number of electrons per unit volume, transferred from level h_c to h_ c-1,

Intra-band transition for valance band from energy level h_v to h_v-1 is given as

n n

NV ( h 1) 1

i , j ,k

NV ( h ) 1

i , j ,k

n n

NV ( h ) 1 1 2

NV ( h 1) i 1 , j ,k 1

2

i , j ,k

2 NV ( h 1 ) 1 2 NV ( h ) 1

i , j ,k i , j ,k

NV ( h,h 1)

n

2 2 (20)

1

i , j ,k

2

V ( h,h 1) V ( h 1,h )

Where, N V ( h ,h 1) is number of electrons per unit volume transferred from level h_v to h_ v-1,

0 0

In equations (18-20) N Vh and N Ch are initial values of volume densities of the energy states at

level h in valance and conduction band respectively, while N Vh and N Ch are latter values.

After some mathematical derivations, equation (17) for polarization can be written as

d 2 Phk (r , t )

dPhk (r , t )

2 ah

2

2 2

h ah U kh Ak ( r , t ) Phk (r , t )

dt 2 dt h2 (21)

2ah 2N (r ) N (r )

U kh dip0h NVh (r , t ) dip0 h N Ch (r , t ) Ek (r , t )

h NVh (r ) N Ch (r )

where k = x, y and z, h represent the de-phrasing rate at hth energy level after excitation, Ak is

U kh 3 0c

2 3

the vector potential, ah

3

h , here is Planck’s constant divided by 2 , c

2 2 n

4 2t 2 ah 4 ah

2

Uh Ax2 1

n 1 2 i , j ,k

P

2 n

Phx 1 hx i 1 , j , k

i , j ,k

2 2 t. h 2

t. h 2 n 1 4t 2 ah 2

N Vh

n n n

Phx U kh N Ch (22)

2 t. h

1

i , j ,k

2 ( 2 t. h )

1

i , j ,k

2

1

i , j ,k

2

E x 1

i , j ,k

2

Whereas the rate equations for conduction and valance bands are written as

n 1 n 1

2t N ( h ) W pump

n n n

N Ch N Ch 1 N ( h,h1) 1 N ( h 1,h ) 1 (23)

1

i , j ,k

1

i , j ,k i , j ,k i , j ,k i , j ,k

2 2 2 2 2

n 1 n 1

2t N ( h ) W pump

n n n

N Vh N Vh 1 N ( h,h 1) 1 N ( h1,h ) 1 (24)

1

i , j ,k

1

i , j ,k i , j ,k i , j ,k i , j ,k

2 2 2 2 2

In equations (23) and (24), the term W pump is used for electrical pumping. The Fermi-Dirac-

thermalization dynamics in the semiconductor is obtained by taking the ratio between upward and

downward intra-band transitions for two neighboring energy levels. The relation between two

energy levels can be obtained by the intra-band transition rate equations, as an example, by using

( Ev( h ) Ev( h 1 ) )

v( h 1,h ) N v( h 1) ( r ) K BT

e (25)

v( h,h 1) N v( h ) ( r )

Where v( h,h 1) is downward transition rate, while the v( h1,h ) is upward transition rate between

relation for conduction band can also be obtained. The approach adopted for intra-band

thermalization can be applied to inter-band transition also but the contribution is negligible due to

a large energy gap. Therefore, in this paper thermalization effect is only considered for intra-band

transition.

After incorporation of above effects into the polarization equation and then resulting equation

into Maxwell’s equation, the discretized electric field equations for FDTD approach are written as

n

1

n

1 n

1

n

1

n 1 n t t

Ex 1 Ex 1 Hz 1 1 Hz 1 1

2 2

Hz 1 2 H z

2

i , j ,k i , j ,k y i , j ,k i , j ,k z i , j ,k

1 1 1

i , j ,k

2 2 2 2 2 2 2 2 2 2

1 M n 1

Ph,x i 1 , j ,k Ph,x i 1 , j ,k

n

h 1 2 2

(26)

n

1

n

1 n

1

n

1

n 1 n t t

Ey Ey H 2 H 2 H 2 H 2

z 1 z 1

1 1 x x z

i , j ,k i , j ,k i , j ,k x

1 1 1 1 1 1

i , j ,k i , j ,k i , j ,k

2 2 2 2 2 2 2 2 2 2 (27)

1 M n 1

Ph, y

n

1 Ph , y 1

h 1 i , j ,k

2

i , j ,k

2

n

1

n

1 n

1

n

1

n 1 n t t

Ez E z H y

2 H y

2

H x

2 H x

2

i , j ,k

1

i , j ,k

1 x 1

i , j ,k

1

i , j ,k y

1 1 1

i , j ,k

1 1 1

i , j ,k

2 2 2 2 2 2 2 2 2 2 (28)

1 M n 1

Ph,z 1

n

1 Ph ,z

h 1 i , j ,k

2

i , j ,k

2

For further illustration, the difference in relative permittivity of both semiconductor and metal

cases, and as a result their effect on electric field density is discussed below.

D 0 r E (29)

D 0 (1 )E

D 0 E 0 E

p 0 E

D 0E p

Where p is polarization density and is linked to susceptibility of the material. Here for solid state

material we add a term P , which is dependent on dipole volume density, pumping density and

D 0 E 0 E P (30)

D 0 r E P (31)

After putting equation (31) into equation (1), we get equation (16)

D 0 r ( )E , where, r ( ) d L

is constant value and therefore f is also constant, whereas d and L are complex values.

D 0 (1 f d L )E

D 0 (1 )E , where f d L

D 0 E 0 E

P 0 E (32)

D 0E P (33)

It can be observed that permittivity dependent electric field density equations (31) and (33) both

for semiconductors and metal have similar relations and both are dependent on polarization. In

the case of semiconductor, it is obtained by electron dynamics between conduction and valance

bands, depending on Pauli exclusions principle, state filling effect and Fermi- Dirac

thermalization. In the case of metal, the relative permittivity is dependent on resonance frequency

and relaxation time of free and bounded electrons (Drude and Lorentz model). The formulation

solve the similar problem but with two different ways because in metals conduction and valance

bands are overlapped while in the case of semiconductors they are separated due to band gap

semiconductor part of the proposed method although contains essential carrier dynamics,

however, more features can be added such as noise due to spontaneous emission, carrier

diffusion, carriers heating and cooling effects. For LD part of the algorithm more number of

oscillators can be included depending on the range and accuracy requirements in the optical

spectrum. For simplicity, we used one oscillator which is enough for the applications under study.

3. Numerical Results

For numerical results two examples are considered. In the first example an MSM waveguide,

while in the second example a micro-cavity is simulated. The structure for first example is shown

in Fig. 2. It consists of a gallium arsenide (GaAs) slab which is sandwiched between two parallel

gold (Au) plates. Because of the materials arrangement of waveguide we can call it a metal -

semiconductor – metal (MSM) waveguide. In the initial set up, length of the semiconductor slab

is 4 m; thickness is 50 nm, while the width is 100 nm. The thickness of each gold plat is 100

nm, whereas, the length and the width are same as of the semiconductor slab. For semiconductor,

the effective mass of electrons and holes in the conduction and valence band is 0.047 m e and

0.36 m e respectively, where m e is the mass of free electron. The carrier density is 3 x 10 22 m 3 .

For simulation, 10 energy levels are used for both the conduction and the valance band. The

refractive index is 3.54. Transition time parameters are taken from [16]. The parameters for the

1 , L .024 and are taken from [12]. A Gaussian profile with wavelength of 800 nm is

injected as a source at the center of the semiconductor slab. The field propagates equally towards

both ends. In our previous works, we have simulated and validated both solid state [9-10] and LD

dispersive [13] models individually. In [9] the solid state part of the algorithm is applied to

enhance the light energy extraction from elliptical microcavity using external magnetic field for

switching applications and was found very accurate. In [10] the solid state model was used to

analyze light energy extraction from the minor arc of an electrically pumped elliptical

microcavity laser. Whereas, in [13] LD part of the algorithm is applied to observe the interactions

between magnetic and non-magnetic materials for plasmonics applications, and results were

accurate. Fig. 3 shows snapshots of the side, top and front views of the structure with the

propagating field inside the MSM waveguide. The dimensions of the waveguide allow only one

mode to propagate, however, by changing the height or width of the slab, more than one mode

Fig. 4 shows the electric field intensity with respect to time at different pumping densities. This

figure shows, as expected, that with the increase in pumping density the field intensity also

increases, and vice versa. Due to the plasmonic effect, the field at the interface of metal and

semiconductor enhances at optical frequencies and it creates more electrons and holes in the

semiconductor, which can allow the field to propagate longer distances. An approach to enhance

the propagation distance by incorporating quantum dots in the dielectric medium is studied in [5]

Fig. 5 illustrates the electric field intensity with respect to wavelength at different pumping

densities. It is observed that the cutoff wavelength is around 800nm. This shows that at higher

wavelengths, depending on the pumping field density, there is no more change in the field

intensity and curves almost become horizontal; in other words, the semiconductor medium

saturates and allows smooth and maximum field transmission. Fig. 5 also shows that at higher

pumping densities there is a shift in the cutoff wavelength. The reason is that at higher pumping

density the carrier level inside the semiconductor increases due to band filling effect and as a

result, there is a change in the refractive index causing a shift in the wavelength.

For further analysis the width and height of the semiconductor slab are varied. Fig. 6 illustrates

the effect of different widths and heights of the semiconductor slab on the propagating field,

which is observed at a distance of 1 m away from the source. The pumping density for this

analysis is 1 w/m 2 .

Fig. 6(a) shows that the total electric field intensity increases with the increase in slab width,

while the height is kept constant (100 nm). For example, when the slab width is 200nm, the loss

in the field intensity at a distance of 1 m from the source is 3% (the actual signal is 0.5, because

the source is equally transmitting in both directions, the field intensity at the observation point is

.47). It is observed that as the width increases, the rate of increase in field intensity becomes

smaller than at smaller widths. Further increase in width may cause other modes to propagate,

and may affect the field intensity at the observation point and, as a result, the propagation

distance. Fig. 6(b) illustrates the total electric field intensity with respect to different heights of

the slab, while the width is kept constant (100 nm). The total electric field intensity increases with

the increase in height. For example, when the slab height is 200 nm, the signal loss is 3.91%, after

travelling the same distance as in Fig. 6(a). Fig. 6(b) shows that after 100 nm, the electric field

intensity is not significantly even with further increase in height. The reason is the thickness of

the metal plates which reach at a level beyond which any variation in height does not show any

impact on the free electrons at the interface of metals. Usually at optical frequencies the field

absorption in metals is few tens of nanometers. These results help us to obtain the optimized

height of the structure.

In the second example, a micro-cavity with radius “R” = 700 nm and thickness “t” = 196 nm is

simulated. The layout of the cavity is shown in Fig. 7 (a). Fig. 7 (b) shows the field distribution in

conventional semiconductor resonator, and depicts a symmetrical pattern for electric field

distribution. In Fig. 7 (c) two cylindrical shaped gold nanoparticles are embedded into the micro-

cavity, each nanopartical has a radius of 140 nm and a thickness of 224 nm. It shows that field

around nanoparticles is confined, and this affects the symmetry of field distribution. Fig. 7 (d)

shows the field distribution with four cylindrically shaped nanoparticles embedded inside the

micro-cavity, it shows field oscillation along two nanoparticles only and suppresses the field in

other directions. This arrangement demonstrates a dipole antenna-like behavior of the micro-

cavity. Fig. 8 shows that by embedding the gold nanoparticles in the micro-cavity, the resonance

frequency can be shifted. The resonance wavelength with two nanoparticles is 640.2 nm, while is

661.20 nm with four nanoparticles, and without nanoparticles is 642.8 nm. The results show that

by using the different combinations of gold nanoparticles inside the semiconductor micro-cavity,

4. Conclusions

In this paper, we presented an approach for the simulation of active plasmonics devices. The

method includes a multi-level multi-electron quantum approach for the simulation of the

semiconductor part and a Lorentz-Drude model to simulate the metallic part of active plasmonics

however, it can be applied to other active nano-photonics and plasmonics structures. We hope the

proposed approach will pave the way for new applications in the field of active plasmonics which

Acknowledgements

The authors wish to express their sincerest gratitude to Prof Wolfgang J. R. Hoefer principle

scientist at institute of high performance computing for his advice and useful discussion.

References

(2007).

Netherlands, (2007).

Ag nanoparticle based plasmonic structure”, Opt. Express. 17, 337 – 345, (2009).

integration with dielectric loaded SPP waveguides”, Physics Review B. 78, 045425-8

(2008).

(2009).

8. Y. Huang, and S. T. Ho, “Computational model of solid state, molecular, or atomic media

exclusion and Fermi-Dirac thermalization with application to semiconductor photonics,”

elliptical microcavity using external magnetic field for switching applications” Appl.

10. E. H. Khoo, S. T. Ho, I. Ahmed, E. P. Li, and Y. Huang, “Light energy extraction from

the minor surface arc of an electrically pumped elliptical microcavity laser”, IEEE J. of

using dynamical semiconductor medium FDTD method” INEC 2008. 2nd IEEE

films for vertical-cavity optoelectronic devices” Apl. Optics. 37, 5271-5283, (1998).

153-171, (2009).

15. I. Ahmed, E. H. Khoo, E. P. Li and R. Mittra, “A hybrid approach for solving coupled

Figure Caption List:

Fig. 1. The discretization of conduction and valence bands for a multi-level multi-electron model

of a direct band gap semiconductor for simulation with the FDTD method.

Fig. 3. Snapshots of the electric field intensity for top, side and front views of the MSM structure.

Fig. 4. Electric field intensity with respect to time at different pumping densities.

Fig. 6. Total electric field intensity for MSM waveguide measured at 1 micrometer away from the

)

source (a) electric field with respect to the width of the slab, (b) electric field intensity with

Fig. 7. Structure and results for a micro-cavity (a) 3D view, (b) electric field distribution in the

conventional micro-cavity, (c) electric field distribution in a micro-cavity with two cylindrically

shaped gold nanoparticles, (d) electric field distribution with four cylindrical shaped gold

Fig. 8. Resonance wavelengths for a semiconductor micro-cavity with and without different

Fig. 1.

Metal

Semiconductor

Fig. 2.

Z

Side View

Y

Y

Top View

X

Z

Front View

X

Fig. 3.

Fig. 4.

Fig. 5.

(a)

(b)

Fig. 6.

(a) (b)

(c) (d)

Fig. 7.

Fig. 8.

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