mqwgain - Script command – Ansys Optics

FDTD MODE DGTD CHARGE HEAT FEEM MQW INTERCONNECT

The script command mqwgain calculates gain and spontaneous emission for TE and TM modes in multiple quantum well structures using the 4x4 k.p electronic band structure method [1-3]. The conduction band is parabolic, while heavy and light hole valence bands are mixed according to the 4x4 k.p method and they are nonparabolic.

The solver includes a material database of common III-V semiconductors, ternary alloys, and quaternary alloys. Material properties may be generated automatically for arbitrary alloy compositions or may be input manually. The supported materials are listed in the table below:

III-V semiconductors	Ternary alloys	Quaternary Alloys
AlAs	Al_xGa_1-xAs	In_xGa_1-xAs_yP_1-y
GaAs	Al_xGa_1-xP	Al_xGa_yIn_1-x-yAs
InAs	Al_xIn_1-xP
AlP	GaAs_xP_1-x
GaP	In_xAl_1-xAs
InP	InAs_xP_1-x
	In_xGa_1-xAs
	In_xGa_1-xP

When database materials are used, the properties of ternary alloys P(A_xB_1−xD) are interpolated from the corresponding properties of the base materials (P(AD) and P(BD)) according to the formula

$$ P\left(A_x B_{1-x}D\right)=xP\left(AD\right)+\left(1-x\right)P\left(BD\right)+x\left(1-x\right)C, $$

where x is the composition fraction and C is the bowing parameter (quadratic coefficient).

Quaternary alloys of type A_xB_1-xC_yD_1-y (two group III and two group V elements) are composed from the interpolation of ternary alloy constituents [4]:

$$ P\left(A_xB_{1-x}C_yD_{1-y}\right)=\frac{x\left(1-x\right)\left[\left(1-y\right)P\left(A_xB_{1-x}D\right)+yP\left(A_xB_{1-x}C\right)\right]+y\left(1-y\right)\left[xP\left(AC_yD_{1-y}\right)+\left(1-x\right)P\left(BC_yD_{1-y}\right)\right]}{x\left(1-x\right)+y\left(1-y\right)}, $$

for composition fractions x and y. For example, a combination of the properties of In_xGa_1−xP, In_xGa_1−xAs, InAs_yP_1−y, and GaAs_yP_1−y is used to define the properties of In_xGa_1−xAs_yP_1−y.

Quaternary alloys of type A_xB_yC_1-x-yD (three group III elements and one group V element) are composed from the interpolation of ternary alloy constituents [4]:

$$ P\left(A_xB_yC_{1-x-y}D\right)=\frac{xyP\left(A_{1-u}B_uD\right)+y(1-x-y)P\left(B_{1-v}C_{v}D\right)+x(1-x-y)P\left(A_{1-w}C_{w}D\right)}{xy+y(1-x-y)+x(1-x-y)}, $$

for composition fractions x and y and u = (1-x+y)/2, v = (2-x-2y)/2, w = (2-2x-y)/2. For example, a combination of the properties of Al_1-uGa_uAs, Ga_1-vIn_vAs, and Al_1-wIn_wAs, is used to define the properties of Al_xGa_yIn_1-x-yAs.

Syntax

Description

result = mqwgain(stack_properties, simulation_parameters, config);

stack_properties: struct with fields that define MQW stack geometry and material properties.

simulation_parameters: struct with fields that define simulation parameters for which the output will be calculated.

config: struct with fields that configure the behavior of the simulation.

result: struct or a cell of structs in case of multiple partitions, where each struct contains 4 datasets: spatial band diagram, band structure in (E,k) space, spatial wave functions for each (E,k) state, and emission coefficients.

result = mqwgain(stack_properties, simulation_parameters);

same as above, but using all default values for the fields in the config struct.

Stack properties

stack_properties is a struct with the following fields:

Field	Default	Units	Type	Description
gamma		eV	Scalar	Linewidth broadening due to intraband relaxation rate. Represents full width at half maximum of a Lorentzian.
neff			Matrix	Effective index vs. frequency. Two-column matrix: the first column is the frequency (Hz), and the second column is the effective index. Effective index values will be linearly interpolated onto the photon frequency grid for the simulation.
length		m	Matrix	The thickness of each layer, Nx1 array (N layers)
material			Cell	Material definitions, length N cell array. See below for a description of options to specify material properties.
strain	0	(a0-a)/a	Matrix	Strain in each layer as a fraction, negative values for compressive strain. Nx1 array (N layers).
vb	Not included		Struct	Specification for valence band absolute energy. If not defined, then material.vb field is used by default.
eps	quantum mechanical average over MQW stack materials		Scalar	Relative static permittivity. Needed when exciton model is used.

stack_properties.material is a cell array (one element per layer) where each element is a struct. The struct can be defined in 2 ways.

First, automatically generated by calling buildmqwmaterial script command:

Coefficient	Units	Description
eg	eV	Band gap
ep	eV	Energy parameter for the optical matrix element
me	1/m0	Electron effective mass
gamma1		Luttinger parameter
gamma2		Luttinger parameter
gamma3		Luttinger parameter
ac	eV	Conduction band deformation potential
av	eV	Valence band deformation potential
b	eV	Valence band deformation potential
c11	N/m2	Elastic stiffness coefficient
c12	N/m2	Elastic stiffness coefficient
lc	m	Lattice constant
vb	eV	Valence band absolute energy (all layers should have a common reference)
eps		Relative static permittivity

Second, using stack_properties.material:

Coefficient	Type	Description
database_material	String	Name of the material
x	0	Material composition (if ternary or quaternary)
y	0	Material composition (if quaternary)

Stack properties

stack_properties.vb is a struct with the following fields:

Field	Default	Units	Type	Description
method	palankovski		String	Method for calculating valence band offsets. If “direct” is specified, the offsets must be provided (see offsets).
offsets		eV	Matrix	Directly specified valence band offsets, Nx1 array (N layers).

simulation_parameters is a struct with the following fields:

Field	Default	Units	Type	Description
T		K	Scalar	Simulation temperature. This parameter is ignored when the exciton model is used and full depletion of the quantum wells is assumed (valence band full, conduction band empty).
V		V	Matrix	Electrostatic potential vs. position. A two-column matrix, with position (m) specified in the first column and potential (eV) specified in the second column. Potential values will be linearly interpolated onto the simulation grid. The first layer is assumed to start at z=0.
kt	linspace(0,2pi/a0.1,51)	1/m	Matrix	Transverse k values are used in the band structure calculation. When the exciton model is turned on only the number of kt points is considered, while the values are ignored and instead defined based on a special quadrature method used by the solver.
stackpartitions	empty matrix		Matrix	Matrix of size (number of partitions) x 2, where each row represents the start and end layer index for one partition using 1-based indexing. Start and end layers should be barriers. For example, [1,3;3,5] represents two partitions where the first partition contains layers (1,2,3) and the second partition contains layers (3,4,5), where layers 1, 3, and 5 represent barriers.
cden		1/m3	Matrix	Carrier density array. Matrix of size (number of partitions) x (number of different density profiles). If there is more than one partition this enables defining spatially dependent density, where each partition has a different density. If there is no partitioning, each density profile is a scalar representing the average density over the entire stack. This parameter is ignored when the exciton model is used and full depletion of the quantum wells is assumed (valence band full, conduction band empty).
phfreq		Hz	Matrix	Photon frequency array.

config is a struct with the following fields:

Field	Default	Units	Type	Description
bcs	See below	See below	Struct	Boundary conditions struct.
dz	1e-10	m	Scalar	Grid spacing ≥ 1Å.
numeigenvalues	30		Scalar	The maximum number of bands to calculate by the eigensolver at each kt.
numqwsubbandsCB	2		Scalar	The maximum number of conduction subbands to use for exciton mixing. Increasing this value results in a more accurate but longer simulation. In general, around 2-4 subbands per coupled well should be used.
numqwsubbandsVB	2		Scalar	The maximum number of valence subbands to use for exciton mixing. Increasing this value results in a more accurate but longer simulation. This does not include spin, so the actual number of subbands is 2x this value. Generally, around 2-4 subbands per coupled well should be used.
numqwsubbands	2		Scalar	The maximum number of subbands (both conduction and valence) to use for exciton mixing. (This field is deprecated. Recommend using numqwsubbandsCB/VB instead.)
materialdb			String or struct	A string specifying the path to the material database or empty struct for the default database.
cbvalley	Gamma		String	Choose the conduction band valley for interpolation of material properties: “Gamma”, “X”, “L”, or “All” (default is “Gamma”; option “All” uses the lowest band gap to select).
reusebandstructure	false		Boolean	If there is partitioning and this option is true, the MQW band structure calculated in the first partition will be reused in all other partitions, reducing simulation time. This is a good approximation whenever partitions have a similar band diagram (up to a constant shift).
exciton	false		Boolean	Turns on exciton model.
wfthetadependence	false		Boolean	Turns on the angular dependence of the exciton wave function in the plane of quantum wells.

config.bcs is a struct with the following fields:

Field	Default	Units	Type	Description
pmlactive	false		Boolean	Enable perfectly matched layer at boundaries.
pmlcutoff	[1e-2,1e-2]		Matrix	Threshold ratio (PML probability density)/(MQW probability density), one for conduction and one for valence bands, to reject eigenstates with excess conduction and valence band probability densities located in the PMLs, 2x1 array. The QW bound states are those below this threshold.
pmllength	[10e-9,10e-9]	m	Matrix	PML thickness for left and right boundaries, 2x1 array.
pmlcoefficient	[0.5+1i0.5,0.5+1i0.5,-1+1i1.4,-1+1i1.4]		Matrix	PML complex coordinate stretching coefficients. First two elements are for left and right PML for the conduction band and the other two for the valence band.
hwcutoff	[5e-4,5e-4]	$ A^{-3/2} $	Matrix	Threshold wave function slope, one for conduction and one for valence bands, to reject eigenstates that do not decay enough at the left and right hard-wall boundaries, 2x1 array. The QW bound states are those below this threshold.

result is a cell of structs for each partition if there is partitioning, or a struct if there is no partitioning, where structs contain the following fields:

Syntax	Type	Description
banddiagram	dataset	Conduction and valence band edge including strain, but not including quantum confinement effects (i.e. subbands).
bandstructure	dataset	(E,kt) band diagram for conduction and valence bands. With the exciton model turned off the attributes are: conduction_band, valence_band_lo, and valence_band_up, where the 4x4 k.p basis in the valence band is transformed into two 2x2 bases (lo for lower and up for upper). For more information look at references [1] and [2]. With the exciton model turned on the attributes are: conduction_band, valence_band, with the 4x4 k.p basis in the valence band (the basis is not transformed). Parameters are kt and subband.
wavefunction	dataset	Spatial wavefunction for each (E,kt) point. With the exciton model turned on the attributes are: conduction_band_1, valence_band_lo_1, valence_band_lo_2, valence_band_up_1, valence_band_up_2, where the 4x4 k.p basis in the valence band is split into two 2x2 bases (lo for lower and up for upper) and the vectors in each 2x2 basis are designated with 1 and 2. For more information look at references [1] and [2]. With the exciton model turned on the attributes are: conduction_band_1, valence_band_1, valence_band_2, valence_band_3, valence_band_4, with the 4x4 k.p basis in the valence band (the basis is not transformed) and the vectors in the 4x4 basis designated with 1, 2, 3, and 4. Parameters are coordinate, kt, and subband.
ome	dataset	Optical matrix element. With excitons turned off: Magnitude squared of the momentum matrix element divided by the free electron mass. In the units of $eV$. Attributes are ome_lo_TE, ome_lo_TM, ome_up_TE, ome_up_TM, where TE and TM designate optical modes and up and lo refer to the 2x2 bases, same as for the bandstructure and wavefunction. Parameters are kt (transverse wave vector), CBsubband (conduction band subband index) and VBsubband (valence band subband index). With excitons turned on: Oscillator strength per unit area in the units of $1/nm^2$. Attributes are ome_TE and ome_TM where TE and TM designate optical modes. Parameters are the exciton orbital quantum number (orbital) and angular momentum quantum number (angularMomentum).
emission	dataset	Gain and spontaneous emission coefficients in the units of [1/m]. Attributes are: spontaneous_TE, spontaneous_TM, stimulated_TE, stimulated_TM, where TE and TM stand for electromagnetic modes. Parameters are: frequency/energy/wavelength and ndensity (charge density). Emission coefficients are calculated for the total stack thickness, including barriers. If only the quantum well thickness is of interest, excluding barriers, these coefficients should be scaled by multiplying with (total length)/(total QW length). It is important to ensure that emission coefficients apply only to the thickness used for the calculation of the mode overlap with the gain region. When using partitioning, there will be overlapping barriers between different partitions, e.g. simulation_parameters.stackpartitions = [1,3;3,5], where 1, 3, and 5 are barriers. In that case emission coefficients for each partition again apply to the total thickness of that partition, meaning there may be some double-counting with respect to the mode overlap region thickness. To avoid this, emission coefficients can be scaled to apply to quantum wells only, or to apply to a portion of the partition that does not overlap with adjacent partitions. When the exciton model is turned on the attributes become: absorption_TE, absorption_TM. These represent the absorption coefficients (negative gain) in the units of [1/m]. The spontaneous emission is not calculated due to the assumption of the depleted carrier density in the quantum wells.
ex	dataset	Exciton energies Ex. Exciton energies are a function of exciton orbital quantum number (orbital) and angular momentum quantum number (angularMomentum).
phix	dataset	Exciton wavefunctions PhiX in the momentum (in-plane wavevector) space. The wave function coefficients are parametrized in terms of conduction band subband index (cSubband), valence band subband index (vSubband), transverse wave vector (kt), and angular momentum quantum number (angularMomentum), and orbital quantum number (orbital).

Material Definitions

Material parameters are important for the accurate calculation of the MQW band structure and emission characteristics. Many parameters are used to model the optical and electronic material behavior. Some parameters for alloys of compound semiconductors are not available from experiments and must be generated from interpolation of known values. Experimental results may depend on growth conditions and layer thickness, and adjustment of some material parameters may be necessary to obtain agreement with measurements.

Lumerical provides a default material database with the MQW gain solver. These parameters are used automatically when the layer materials are defined by a name and composition fraction. The following code sets the material in layer 2 as Al _0.41 Ga _0.59 As

materials = cell(3); 
#... 
materials{2} = struct; 
materials{2}.database_material = "AlGaAs"; 
materials{2}.x = 0.41;

You can also choose to use your own material database (in the same format) instead of the default material database supplied by Lumerical. By specifying the path of that database in the simulation configuration struct, you can instruct the solver to use those material definitions, e.g.

config.materialdb = "/home/auser/myfolder/my_material_db.json";

Using this approach, the material parameters of the compound semiconductors can be modified, but the default interpolation used by the solver will still be applied to generate parameters for ternary and quaternary semiconductors. The assignment of materials to layers does not change.

Alternately, a material definition can be read directly from a material database (default or custom) and loaded as a struct into the script workspace using the buildmqwmaterial command. For example,

mymat = buildmqwmaterial("/home/auser/myfolder/my_material_db.json", 300, "InAlAs", 0.47);

will read the necessary properties from the material database and build a material definition at T=300K with composition fraction x=0.47 for In _0.47 Al _0.53 As. The result is a structure with the coefficients required by the MQW solver. A struct with these fields can be assigned to a material layer and used directly by the solver, e.g.

materials = cell(3); 
#... 
materials{2} = buildmqwmaterial("/home/auser/myfolder/my_material_db.json", 300, "InAlAs", 0.47);

References

[1] D. Ahn et al., J. Appl. Phys. 64, 4056 (1988)

[2] S. L. Chuang, Physics of Optoelectronic Devices

[3] Chuang, Phys. Rev. B, 43, 9649 (1991)

[4] Vurgaftman et al., J. Appl. Phys., 89, 5815 (2001)

[5] C. Y.-P. Chao et al., Phys. Rev. B, 48, 8210 (1993)

mqwgain - Script command

Stack properties

Stack properties

Material Definitions

References

See Also

Associated files

mqwgain - Script command

Stack properties

Stack properties

Material Definitions

References

See Also

Associated files

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