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Drift-Diffusion Model based on Charon #51

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b28b2db
Drift-Diffusion Model based on Charon
prkkumar Feb 12, 2024
3f64ab5
merge development
prkkumar Jun 4, 2025
ae08b28
WIP : Drift-Diffusion using Scharfetter-Gummel scheme
prkkumar Jun 6, 2025
3fadb73
use Fermi-Dirac, fix some unit conversion bugs, and clean up
prkkumar Jun 10, 2025
5ae9d9e
add recombination, fix BC, quasi fermi levels
prkkumar Jun 16, 2025
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4 changes: 4 additions & 0 deletions Source/FerroX.H
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Original file line number Diff line number Diff line change
Expand Up @@ -128,8 +128,12 @@ void WritePlotfile(c_FerroX& rFerroX,
MultiFab& PoissonRHS,
Array< MultiFab, AMREX_SPACEDIM>& P_old,
Array< MultiFab, AMREX_SPACEDIM>& E,
Array< MultiFab, AMREX_SPACEDIM>& Jn,
Array< MultiFab, AMREX_SPACEDIM>& Jp,
MultiFab& hole_den,
MultiFab& e_den,
MultiFab& acceptor_den,
MultiFab& donor_den,
MultiFab& charge_den,
MultiFab& beta_cc,
MultiFab& MaterialMask,
Expand Down
56 changes: 48 additions & 8 deletions Source/FerroX.cpp
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Expand Up @@ -170,8 +170,12 @@ AMREX_GPU_MANAGED amrex::Real FerroX::dt;
int FerroX::plot_Phi;
int FerroX::plot_PoissonRHS;
int FerroX::plot_E;
int FerroX::plot_Jn;
int FerroX::plot_Jp;
int FerroX::plot_holes;
int FerroX::plot_electrons;
int FerroX::plot_acceptors;
int FerroX::plot_donors;
int FerroX::plot_charge;
int FerroX::plot_epsilon;
int FerroX::plot_mask;
Expand All @@ -189,8 +193,10 @@ AMREX_GPU_MANAGED amrex::GpuArray<amrex::Real, AMREX_SPACEDIM> FerroX::SC_lo;
AMREX_GPU_MANAGED amrex::GpuArray<amrex::Real, AMREX_SPACEDIM> FerroX::DE_hi;
AMREX_GPU_MANAGED amrex::GpuArray<amrex::Real, AMREX_SPACEDIM> FerroX::FE_hi;
AMREX_GPU_MANAGED amrex::GpuArray<amrex::Real, AMREX_SPACEDIM> FerroX::SC_hi;
AMREX_GPU_MANAGED amrex::GpuArray<amrex::Real, AMREX_SPACEDIM> FerroX::Channel_hi;
AMREX_GPU_MANAGED amrex::GpuArray<amrex::Real, AMREX_SPACEDIM> FerroX::Channel_lo;
AMREX_GPU_MANAGED amrex::GpuArray<amrex::Real, AMREX_SPACEDIM> FerroX::p_type_hi;
AMREX_GPU_MANAGED amrex::GpuArray<amrex::Real, AMREX_SPACEDIM> FerroX::p_type_lo;
AMREX_GPU_MANAGED amrex::GpuArray<amrex::Real, AMREX_SPACEDIM> FerroX::n_type_hi;
AMREX_GPU_MANAGED amrex::GpuArray<amrex::Real, AMREX_SPACEDIM> FerroX::n_type_lo;

// material parameters
AMREX_GPU_MANAGED amrex::Real FerroX::epsilon_0;
Expand Down Expand Up @@ -228,6 +234,13 @@ AMREX_GPU_MANAGED int FerroX::use_Fermi_Dirac;
AMREX_GPU_MANAGED int FerroX::use_work_function;
AMREX_GPU_MANAGED amrex::Real FerroX::metal_work_function;


//Transport Model
AMREX_GPU_MANAGED amrex::Real FerroX::electron_mobility;
AMREX_GPU_MANAGED amrex::Real FerroX::hole_mobility;
AMREX_GPU_MANAGED amrex::Real FerroX::electron_diffusion_coefficient;
AMREX_GPU_MANAGED amrex::Real FerroX::hole_diffusion_coefficient;

// P and Phi Bc
AMREX_GPU_MANAGED amrex::Real FerroX::lambda;
AMREX_GPU_MANAGED amrex::GpuArray<int, AMREX_SPACEDIM> FerroX::P_BC_flag_lo;
Expand Down Expand Up @@ -303,10 +316,18 @@ void InitializeFerroXNamespace(const amrex::GpuArray<amrex::Real, AMREX_SPACEDIM
pp.query("plot_PoissonRHS",plot_PoissonRHS);
plot_E = 1;
pp.query("plot_E",plot_E);
plot_Jn = 1;
pp.query("plot_Jn",plot_Jn);
plot_Jp = 1;
pp.query("plot_Jp",plot_Jp);
plot_holes = 1;
pp.query("plot_holes",plot_holes);
plot_electrons = 1;
pp.query("plot_electrons",plot_electrons);
plot_acceptors = 1;
pp.query("plot_acceptors",plot_acceptors);
plot_donors = 1;
pp.query("plot_donors",plot_donors);
plot_charge = 1;
pp.query("plot_charge",plot_charge);
plot_epsilon = 1;
Expand Down Expand Up @@ -445,11 +466,13 @@ void InitializeFerroXNamespace(const amrex::GpuArray<amrex::Real, AMREX_SPACEDIM
for (int i=0; i<AMREX_SPACEDIM; ++i) {
DE_lo[i] = prob_lo[i] - 1.0;
SC_lo[i] = prob_lo[i] - 1.0;
Channel_lo[i] = prob_lo[i] - 1.0;
p_type_lo[i] = prob_lo[i] - 1.0;
n_type_lo[i] = prob_lo[i] - 1.0;

DE_hi[i] = prob_hi[i] + 1.0;
SC_hi[i] = prob_hi[i] + 1.0;
Channel_hi[i] = prob_hi[i] + 1.0;
p_type_hi[i] = prob_hi[i] + 1.0;
n_type_hi[i] = prob_hi[i] + 1.0;
t_phase_lo[i] = 1.0; //just a large number so that t_phase is NOT simulated by default
t_phase_hi[i] = 1.0;
}
Expand Down Expand Up @@ -495,15 +518,27 @@ void InitializeFerroXNamespace(const amrex::GpuArray<amrex::Real, AMREX_SPACEDIM
}
}

if (pp.queryarr("Channel_lo",temp)) {
if (pp.queryarr("p_type_lo",temp)) {
for (int i=0; i<AMREX_SPACEDIM; ++i) {
p_type_lo[i] = temp[i];
}
}

if (pp.queryarr("p_type_hi",temp)) {
for (int i=0; i<AMREX_SPACEDIM; ++i) {
Channel_lo[i] = temp[i];
p_type_hi[i] = temp[i];
}
}

if (pp.queryarr("Channel_hi",temp)) {
if (pp.queryarr("n_type_lo",temp)) {
for (int i=0; i<AMREX_SPACEDIM; ++i) {
Channel_hi[i] = temp[i];
n_type_lo[i] = temp[i];
}
}

if (pp.queryarr("n_type_hi",temp)) {
for (int i=0; i<AMREX_SPACEDIM; ++i) {
n_type_hi[i] = temp[i];
}
}

Expand Down Expand Up @@ -553,6 +588,11 @@ void InitializeFerroXNamespace(const amrex::GpuArray<amrex::Real, AMREX_SPACEDIM

intrinsic_carrier_concentration = std::sqrt(Nc*Nv)*exp(-0.5*q*bandgap/(kb*T));

electron_mobility = 1400.0*1.e-4;
hole_mobility = 450.0*1.e-4;
electron_diffusion_coefficient = electron_mobility*kb*T/q;
hole_diffusion_coefficient = hole_mobility*kb*T/q;

use_Fermi_Dirac = 1;
pp.query("use_Fermi_Dirac",use_Fermi_Dirac);

Expand Down
17 changes: 14 additions & 3 deletions Source/FerroX_namespace.H
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Expand Up @@ -6,8 +6,12 @@ namespace FerroX {
extern int plot_Phi;
extern int plot_PoissonRHS;
extern int plot_E;
extern int plot_Jn;
extern int plot_Jp;
extern int plot_holes;
extern int plot_electrons;
extern int plot_acceptors;
extern int plot_donors;
extern int plot_charge;
extern int plot_epsilon;
extern int plot_mask;
Expand All @@ -27,8 +31,10 @@ namespace FerroX {
extern AMREX_GPU_MANAGED amrex::GpuArray<amrex::Real, AMREX_SPACEDIM> DE_hi;
extern AMREX_GPU_MANAGED amrex::GpuArray<amrex::Real, AMREX_SPACEDIM> FE_hi;
extern AMREX_GPU_MANAGED amrex::GpuArray<amrex::Real, AMREX_SPACEDIM> SC_hi;
extern AMREX_GPU_MANAGED amrex::GpuArray<amrex::Real, AMREX_SPACEDIM> Channel_hi;
extern AMREX_GPU_MANAGED amrex::GpuArray<amrex::Real, AMREX_SPACEDIM> Channel_lo;
extern AMREX_GPU_MANAGED amrex::GpuArray<amrex::Real, AMREX_SPACEDIM> p_type_hi;
extern AMREX_GPU_MANAGED amrex::GpuArray<amrex::Real, AMREX_SPACEDIM> p_type_lo;
extern AMREX_GPU_MANAGED amrex::GpuArray<amrex::Real, AMREX_SPACEDIM> n_type_hi;
extern AMREX_GPU_MANAGED amrex::GpuArray<amrex::Real, AMREX_SPACEDIM> n_type_lo;

// material parameters
extern AMREX_GPU_MANAGED amrex::Real epsilon_0;
Expand Down Expand Up @@ -65,7 +71,12 @@ namespace FerroX {
extern AMREX_GPU_MANAGED int use_Fermi_Dirac;
extern AMREX_GPU_MANAGED int use_work_function;
extern AMREX_GPU_MANAGED amrex::Real metal_work_function;


//Transport model
extern AMREX_GPU_MANAGED amrex::Real electron_mobility;
extern AMREX_GPU_MANAGED amrex::Real hole_mobility;
extern AMREX_GPU_MANAGED amrex::Real electron_diffusion_coefficient;
extern AMREX_GPU_MANAGED amrex::Real hole_diffusion_coefficient;

// P and Phi Bc
extern AMREX_GPU_MANAGED amrex::Real lambda;
Expand Down
10 changes: 9 additions & 1 deletion Source/Input/GeometryProperties/EmbeddedBoundaries.H
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Expand Up @@ -77,7 +77,15 @@ public:

amrex::MultiFab& get_soln_mf (int i) {return (*m_p_soln_mf[i]);}
//amrex::MultiFab& get_beta_mf (int i) {return (*m_p_beta_mf[i]);}
void clear_soln_mf() { m_p_soln_mf.clear(); };
//void clear_soln_mf() { m_p_soln_mf.clear(); };
void clear_soln_mf()
{
for (int i = 0; i < m_p_soln_mf.size(); ++i)
{
m_p_soln_mf[i].reset();
}
m_p_soln_mf.clear();
};
//void clear_beta_mf() { m_p_beta_mf.clear(); };

void BuildGeometry(const amrex::Geometry* geom, const amrex::BoxArray* ba, const amrex::DistributionMapping* dm);
Expand Down
53 changes: 52 additions & 1 deletion Source/Plotfile.cpp
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Expand Up @@ -7,8 +7,12 @@ void WritePlotfile(c_FerroX& rFerroX,
MultiFab& PoissonRHS,
Array< MultiFab, AMREX_SPACEDIM>& P_old,
Array< MultiFab, AMREX_SPACEDIM>& E,
Array< MultiFab, AMREX_SPACEDIM>& Jn,
Array< MultiFab, AMREX_SPACEDIM>& Jp,
MultiFab& hole_den,
MultiFab& e_den,
MultiFab& acceptor_den,
MultiFab& donor_den,
MultiFab& charge_den,
MultiFab& beta_cc,
MultiFab& MaterialMask,
Expand Down Expand Up @@ -55,6 +59,20 @@ void WritePlotfile(c_FerroX& rFerroX,
var_names.push_back("Ez");
}

if (plot_Jn) {
nvar += 3;
var_names.push_back("Jnx");
var_names.push_back("Jny");
var_names.push_back("Jnz");
}

if (plot_Jp) {
nvar += 3;
var_names.push_back("Jpx");
var_names.push_back("Jpy");
var_names.push_back("Jpz");
}

if (plot_holes) {
++nvar;
var_names.push_back("holes");
Expand All @@ -65,6 +83,16 @@ void WritePlotfile(c_FerroX& rFerroX,
var_names.push_back("electrons");
}

if (plot_acceptors) {
++nvar;
var_names.push_back("acceptors");
}

if (plot_donors) {
++nvar;
var_names.push_back("donors");
}

if (plot_charge) {
++nvar;
var_names.push_back("charge");
Expand Down Expand Up @@ -134,6 +162,18 @@ void WritePlotfile(c_FerroX& rFerroX,
MultiFab::Copy(Plt, E[2], 0, counter++, 1, 0);
}

if (plot_Jn) {
MultiFab::Copy(Plt, Jn[0], 0, counter++, 1, 0);
MultiFab::Copy(Plt, Jn[1], 0, counter++, 1, 0);
MultiFab::Copy(Plt, Jn[2], 0, counter++, 1, 0);
}

if (plot_Jp) {
MultiFab::Copy(Plt, Jp[0], 0, counter++, 1, 0);
MultiFab::Copy(Plt, Jp[1], 0, counter++, 1, 0);
MultiFab::Copy(Plt, Jp[2], 0, counter++, 1, 0);
}

if (plot_holes) {
MultiFab::Copy(Plt, hole_den, 0, counter++, 1, 0);
}
Expand All @@ -142,6 +182,14 @@ void WritePlotfile(c_FerroX& rFerroX,
MultiFab::Copy(Plt, e_den, 0, counter++, 1, 0);
}

if (plot_acceptors) {
MultiFab::Copy(Plt, acceptor_den, 0, counter++, 1, 0);
}

if (plot_donors) {
MultiFab::Copy(Plt, donor_den, 0, counter++, 1, 0);
}

if (plot_charge) {
MultiFab::Copy(Plt, charge_den, 0, counter++, 1, 0);
}
Expand Down Expand Up @@ -175,4 +223,7 @@ void WritePlotfile(c_FerroX& rFerroX,
}

WriteSingleLevelPlotfile(pltfile, Plt, var_names, geom, time, plt_step);
}
#ifdef AMREX_USE_EB
EB_WriteSingleLevelPlotfile(pltfile, Plt, var_names, geom, time, plt_step);
#endif
}
32 changes: 32 additions & 0 deletions Source/Solver/ChargeDensity.H
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Expand Up @@ -12,3 +12,35 @@ void ComputeRho(MultiFab& PoissonPhi,
MultiFab& p_den,
const MultiFab& MaterialMask);

void CalculateDriftDiffusionCurrents(
amrex::Array<amrex::MultiFab, AMREX_SPACEDIM>& Jn, // OUT: Electron current density components (x,y,z)
amrex::Array<amrex::MultiFab, AMREX_SPACEDIM>& Jp, // OUT: Hole current density components (x,y,z)
const amrex::MultiFab& e_den, // IN: Electron density
const amrex::MultiFab& p_den, // IN: Hole density
const amrex::MultiFab& PoissonPhi, // IN: Electric potential
const amrex::Geometry& geom // IN: Simulation geometry
);
/*
void Compute_Effective_Potentials(const MultiFab& PoissonPhi,
MultiFab& e_potential,
MultiFab& p_potential,
const Geometry& geom);
*/

void Compute_Effective_Potentials(const MultiFab& PoissonPhi,
const MultiFab& e_den,
const MultiFab& p_den,
MultiFab& e_potential,
MultiFab& p_potential,
const Geometry& geom);

void ComputeRho_DriftDiffusion(MultiFab& PoissonPhi,
MultiFab& rho,
Array<MultiFab, AMREX_SPACEDIM> &Jn,
Array<MultiFab, AMREX_SPACEDIM> &Jp,
MultiFab& e_den,
MultiFab& p_den,
MultiFab& e_den_old,
MultiFab& p_den_old,
MultiFab& MaterialMask,
const Geometry& geom);
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