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Claude/optimpv fork review ml y5ax7o #4

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59d7df5
Add combinatorial TCO/ETL/HTL device stacks and process-to-performanc…
claude Aug 6, 2026
149f6b6
Add Streamlit GUI for process correlation and condition search
claude Aug 6, 2026
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63 changes: 63 additions & 0 deletions Data/simsalabim_test_inputs/CombinatorialSAM_ETL/BCP.txt
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** SIMsalabim Layer parameters:
** Don't change the order of the parameters, comments can be added anywhere,
** but only after an '*'. Use '**' if you want your comment to be left-justified.
** version: 5.30
** LAYER: BCP (bathocuproine) hole-blocking buffer, l3, between C60 (ETL) and Ag.
** Thin (~6-8 nm), wide-gap, near-insulating except for electron tunneling/hopping
** transport -- typical literature starting values.

**General***************************************************************************
L = 6E-9 * m, device length/thickness -- override per condition (evaporated buffer, thin)
eps_r = 3 * relative dielectric constant
E_c = 3.5 * eV, conduction band edge
E_v = 7.0 * eV, valence band edge (wide gap -> hole-blocking)
N_c = 1E26 * m^-3, DOS of conduction and valence bands
N_D = 0 * m^-3, ionised n-doping
N_A = 0 * m^-3, ionised p-doping

**Mobilities************************************************************************
mu_n = 1E-8 * m^2/Vs, zero field mobility (electron, tunneling/hopping-limited, process-sensitive)
mu_p = 1E-12 * m^2/Vs, zero field mobility (hole, effectively blocked)
mobnDep = 0 * 0 : const. mob, 1 : field-dependent
mobpDep = 0 * 0 : const. mob, 1 : field-dependent
gamma_n = 0 * (m/V)^0.5, field dependence of mob, Poole-Frenkel form
gamma_p = 0 * (m/V)^0.5, field dependence of mob, Poole-Frenkel form

**Interface-layer-to-right**********************************************************
nu_int_n = 1E3 * m/s, interface transfer velocity, to layer to the right
nu_int_p = 1E3 * m/s, interface transfer velocity, to layer to the right
N_t_int = 0E12 * m^-2, trap density at interface with layer to the right
E_t_int = 4.7 * eV, energy level of traps at interface
intTrapFile = none * name of file with interface trap energy profile (or 'none'). If specified, overrides E_t_int
intTrapType = -1 * Trap type for the right interface: -1: acceptor, 0: neutral, 1: donor
C_n_int = 1E-14 * m^3/s, capture coefficient for electrons (put to 0 to exclude capture from and emission to the conduction band)
C_p_int = 1E-14 * m^3/s, capture coefficient for holes (put to 0 to exclude capture from and emission to the valence band)

**Ions******************************************************************************
N_anion = 0E21 * m^-3, concentration of negative ions
N_cation = 0E21 * m^-3, concentration of positive ions
mu_anion = 1E-11 * m^2/Vs, mobility of negative ions (take 0 if they don't move)
mu_cation = 1E-11 * m^2/Vs, mobility of positive ions (take 0 if they don't move)
ionsMayEnter = 0 * may ions enter from other layers? yes(1) or no(<>1)

**Generation and recombination******************************************************
G_ehp = 0 * m^-3 s^-1, generation rate of electron-hole pairs in this layer
layerGen = 0 * does this layer generate electron/hole pairs? yes(1) or no (0)
nkLayer = nk_BCPLiu.txt * name of file with n,k values of this layer
fieldDepG = 0 * field dependent generation yes (1) or no (0)
P0 = 0 * 0<=P0<1, fraction of quenched excitons that direcltly yield free carriers
a = 1E-9 * m, charge separation distance, Braun model used
thermLengDist = 2 * distribution of a, 1 for delta function, 2 for Gaussian
* 3 for exponential and 4 for r^2 exponential 5 for r^4 Gaussian
k_f = 1E6 * 1/s, decay rate
k_direct = 1E-17 * m3/s, direct (band-to-band, bimolecular) recombination rate
preLangevin = 1 * Langevin recombination prefactor
useLangevin = 0 * (1) use Langevin to calc. recombination or not (<>1, kdirect is used)

**Bulk trapping**************************************************************************
N_t_bulk = 0E18 * m^-3, trap density (in bulk)
C_n_bulk = 2E-14 * m^3/s, capture coefficient for electrons (put to 0 to exclude capture from and emission to the conduction band)
C_p_bulk = 2E-14 * m^3/s, capture coefficient for holes (put to 0 to exclude capture from and emission to the valence band)
E_t_bulk = 4.7 * eV, energy level of all traps
bulkTrapFile = none * name of file with bulk trap energy profile (or 'none'). If specified, overrides E_t_bulk
bulkTrapType = -1 * Trap type of bulk traps: -1: acceptor, 0: neutral, 1: donor
61 changes: 61 additions & 0 deletions Data/simsalabim_test_inputs/CombinatorialSAM_ETL/C60.txt
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** LAYER: C60 (ETL, l2, p-i-n / inverted stack). Reused verbatim from Data/simsalabim_test_inputs/fakePerovskite/C60.txt.
** SIMsalabim Layer parameters:
** Don't change the order of the parameters, comments can be added anywhere,
** but only after an '*'. Use '**' if you want your comment to be left-justified.
** version: 5.30

**General***************************************************************************
L = 25E-9 * m, device length/thickness
eps_r = 5 * relative dielectric constant
E_c = 4 * eV, conduction band edge
E_v = 5.9 * eV, valence band edge
N_c = 1E26 * m^-3, DOS of conduction and valence bands
N_D = 0 * m^-3, ionised n-doping
N_A = 0 * m^-3, ionised p-doping

**Mobilities************************************************************************
mu_n = 1E-6 * m^2/Vs, zero field mobility
mu_p = 1E-8 * m^2/Vs, zero field mobility
mobnDep = 0 * 0 : const. mob, 1 : field-dependent
mobpDep = 0 * 0 : const. mob, 1 : field-dependent
gamma_n = 0 * (m/V)^0.5, field dependence of mob, Poole-Frenkel form
gamma_p = 0 * (m/V)^0.5, field dependence of mob, Poole-Frenkel form

**Interface-layer-to-right**********************************************************
nu_int_n = 1E3 * m/s, interface transfer velocity, to layer to the right
nu_int_p = 1E3 * m/s, interface transfer velocity, to layer to the right
N_t_int = 0E12 * m^-2, trap density at interface with layer to the right
E_t_int = 4.7 * eV, energy level of traps at interface
intTrapFile = none * name of file with interface trap energy profile (or 'none'). If specified, overrides E_t_int
intTrapType = -1 * Trap type for the right interface: -1: acceptor, 0: neutral, 1: donor
C_n_int = 1E-14 * m^3/s, capture coefficient for electrons (put to 0 to exclude capture from and emission to the conduction band)
C_p_int = 1E-14 * m^3/s, capture coefficient for holes (put to 0 to exclude capture from and emission to the valence band)

**Ions******************************************************************************
N_anion = 0E21 * m^-3, concentration of negative ions
N_cation = 0E21 * m^-3, concentration of positive ions
mu_anion = 5.7E-12 * m^2/Vs, mobility of negative ions (take 0 if they don't move)
mu_cation = 5.7E-12 * m^2/Vs, mobility of positive ions (take 0 if they don't move)
ionsMayEnter = 1 * may ions enter from other layers? yes(1) or no(<>1)

**Generation and recombination******************************************************
G_ehp = 0 * m^-3 s^-1, generation rate of electron-hole pairs in this layer
layerGen = 0 * does this layer generate electron/hole pairs? yes(1) or no (0)
nkLayer = nk_C60_1.txt * name of file with n,k values of this layer
fieldDepG = 0 * field dependent generation yes (1) or no (0)
P0 = 0 * 0<=P0<1, fraction of quenched excitons that direcltly yield free carriers
a = 1E-9 * m, charge separation distance, Braun model used
thermLengDist = 2 * distribution of a, 1 for delta function, 2 for Gaussian
* 3 for exponential and 4 for r^2 exponential 5 for r^4 Gaussian
k_f = 1E6 * 1/s, decay rate
k_direct = 1E-17 * m3/s, direct (band-to-band, bimolecular) recombination rate
preLangevin = 1 * Langevin recombination prefactor
useLangevin = 0 * (1) use Langevin to calc. recombination or not (<>1, kdirect is used)

**Bulk trapping*********************************************************************
N_t_bulk = 0E18 * m^-3, trap density (in bulk)
C_n_bulk = 1E-14 * m^3/s, capture coefficient for electrons (put to 0 to exclude capture from and emission to the conduction band)
C_p_bulk = 1E-14 * m^3/s, capture coefficient for holes (put to 0 to exclude capture from and emission to the valence band)
E_t_bulk = 4.7 * eV, energy level of all traps
bulkTrapFile = none * name of file with bulk trap energy profile (or 'none'). If specified, overrides E_t_bulk
bulkTrapType = -1 * Trap type of bulk traps: -1: acceptor, 0: neutral, 1: donor
69 changes: 69 additions & 0 deletions Data/simsalabim_test_inputs/CombinatorialSAM_ETL/Perovskite.txt
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** SIMsalabim Layer parameters:
** Don't change the order of the parameters, comments can be added anywhere,
** but only after an '*'. Use '**' if you want your comment to be left-justified.
** version: 5.30
** LAYER: perovskite absorber (l1, p-i-n / inverted stack). The SAM HTL (e.g.
** MeO-2PACz / Me-4PACz) is a sub-2nm molecular monolayer and is NOT modeled as its
** own bulk transport layer here -- it is represented at the device level via the
** left-contact work function W_L and the offset_W_L.E_v FitParam (injection barrier
** tuning), see simulation_setup_pinsam_FTO.txt and the Stage 1 fitting script. If you
** later want an explicit ultrathin SAM layer instead, add an l0 layer file the same
** way SnO2/SpiroOMeTAD are handled in the n-i-p stack.

**General***************************************************************************
L = 550E-9 * m, device length/thickness -- override per condition
eps_r = 35 * relative dielectric constant
E_c = 3.9 * eV, conduction band edge
E_v = 5.53 * eV, valence band edge
N_c = 2.2E24 * m^-3, DOS of conduction and valence bands
N_D = 0 * m^-3, ionised n-doping
N_A = 0 * m^-3, ionised p-doping

**Mobilities************************************************************************
mu_n = 8E-5 * m^2/Vs, zero field mobility
mu_p = 8E-5 * m^2/Vs, zero field mobility
mobnDep = 0 * 0 : const. mob, 1 : field-dependent
mobpDep = 0 * 0 : const. mob, 1 : field-dependent
gamma_n = 0 * (m/V)^0.5, field dependence of mob, Poole-Frenkel form
gamma_p = 0 * (m/V)^0.5, field dependence of mob, Poole-Frenkel form

**Interface-layer-to-right**********************************************************
** perovskite / C60 (ETL) interface -- lower N_t_int here to represent a passivation
** treatment (e.g. from ~4E12 unpassivated down to ~3E11-1E12 passivated)
nu_int_n = 1E3 * m/s, interface transfer velocity, to layer to the right
nu_int_p = 1E3 * m/s, interface transfer velocity, to layer to the right
N_t_int = 4E12 * m^-2, trap density at interface with layer to the right -- process/passivation-sensitive
E_t_int = 4.7 * eV, energy level of traps at interface
intTrapFile = none * name of file with interface trap energy profile (or 'none'). If specified, overrides E_t_int
intTrapType = 1 * Trap type for the right interface: -1: acceptor, 0: neutral, 1: donor
C_n_int = 1E-14 * m^3/s, capture coefficient for electrons (put to 0 to exclude capture from and emission to the conduction band)
C_p_int = 1E-14 * m^3/s, capture coefficient for holes (put to 0 to exclude capture from and emission to the valence band)

**Ions******************************************************************************
N_anion = 3.5E21 * m^-3, concentration of negative ions
N_cation = 3.5E21 * m^-3, concentration of positive ions
mu_anion = 5.7E-12 * m^2/Vs, mobility of negative ions (take 0 if they don't move)
mu_cation = 5.7E-12 * m^2/Vs, mobility of positive ions (take 0 if they don't move)
ionsMayEnter = 1 * may ions enter from other layers? yes(1) or no(<>1)

**Generation and recombination******************************************************
G_ehp = 0 * m^-3 s^-1, generation rate of electron-hole pairs in this layer -- set/calibrated from measured Jsc if genProfile=none
layerGen = 1 * does this layer generate electron/hole pairs? yes(1) or no (0)
nkLayer = nk_peroTripleCatMartin.txt * name of file with n,k values of this layer
fieldDepG = 0 * field dependent generation yes (1) or no (0)
P0 = 0 * 0<=P0<1, fraction of quenched excitons that direcltly yield free carriers
a = 1E-9 * m, charge separation distance, Braun model used
thermLengDist = 2 * distribution of a, 1 for delta function, 2 for Gaussian
* 3 for exponential and 4 for r^2 exponential 5 for r^4 Gaussian
k_f = 1E6 * 1/s, decay rate
k_direct = 1E-17 * m3/s, direct (band-to-band, bimolecular) recombination rate
preLangevin = 1 * Langevin recombination prefactor
useLangevin = 0 * (1) use Langevin to calc. recombination or not (<>1, kdirect is used)

**Bulk trapping**************************************************************************
N_t_bulk = 3E20 * m^-3, trap density (in bulk)
C_n_bulk = 1E-14 * m^3/s, capture coefficient for electrons (put to 0 to exclude capture from and emission to the conduction band)
C_p_bulk = 1E-14 * m^3/s, capture coefficient for holes (put to 0 to exclude capture from and emission to the valence band)
E_t_bulk = 4.7 * eV, energy level of all traps
bulkTrapFile = none * name of file with bulk trap energy profile (or 'none'). If specified, overrides E_t_bulk
bulkTrapType = -1 * Trap type of bulk traps: -1: acceptor, 0: neutral, 1: donor
92 changes: 92 additions & 0 deletions Data/simsalabim_test_inputs/CombinatorialSAM_ETL/nk_Ag.txt
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lambda n k
300e-9 1.512923 0.9560123
310e-9 1.323 0.647
320e-9 0.7939 0.5327573
330e-9 0.3898391 0.7905753
340e-9 0.2574524 1.127982
350e-9 0.2198475 1.357565
360e-9 0.1953887 1.536074
370e-9 0.1928416 1.63918
380e-9 0.1967876 1.722297
390e-9 0.1878861 1.838805
400e-9 0.173 1.95
410e-9 0.1729044 2.071446
420e-9 0.1665478 2.182026
430e-9 0.159444 2.283458
440e-9 0.157482 2.374991
450e-9 0.1510089 2.471494
460e-9 0.1434135 2.567443
470e-9 0.1364482 2.658754
480e-9 0.1316274 2.746739
490e-9 0.1305523 2.831281
500e-9 0.1299563 2.918614
510e-9 0.1299439 3.01072
520e-9 0.1298134 3.097869
530e-9 0.1293409 3.178425
540e-9 0.1286413 3.257563
550e-9 0.1248079 3.340449
560e-9 0.1212307 3.42134
570e-9 0.1202104 3.501293
580e-9 0.1205766 3.579969
590e-9 0.120983 3.656954
600e-9 0.1243362 3.733016
610e-9 0.1277254 3.807587
620e-9 0.1310285 3.880854
630e-9 0.1338444 3.965357
640e-9 0.1366023 4.048097
650e-9 0.1393057 4.129178
660e-9 0.1399461 4.210904
670e-9 0.1399203 4.291836
680e-9 0.1399434 4.371271
690e-9 0.1402434 4.44918
700e-9 0.1422559 4.524953
710e-9 0.1442413 4.599478
720e-9 0.1462005 4.672815
730e-9 0.1479116 4.745567
740e-9 0.1466923 4.824403
750e-9 0.1455498 4.901974
760e-9 0.1444779 4.978338
770e-9 0.1434711 5.053551
780e-9 0.1431709 5.131901
790e-9 0.1435249 5.213082
800e-9 0.1439018 5.293018
810e-9 0.1442995 5.371766
820e-9 0.1447158 5.449377
830e-9 0.1460906 5.526927
840e-9 0.1492574 5.605374
850e-9 0.1523659 5.682739
860e-9 0.1554189 5.759065
870e-9 0.1584191 5.834392
880e-9 0.1613691 5.90876
890e-9 0.165399 5.982174
900e-9 0.1707744 6.054665
910e-9 0.1760472 6.126299
920e-9 0.1812223 6.197106
930e-9 0.1863042 6.267116
940e-9 0.1912971 6.336353
950e-9 0.1962049 6.404843
960e-9 0.2003468 6.476259
970e-9 0.2040247 6.549017
980e-9 0.2076468 6.620975
990e-9 0.2112155 6.692159
1000e-9 0.2147328 6.762595
1010e-9 0.2182008 6.832304
1020e-9 0.2216213 6.90131
1030e-9 0.2249962 6.969633
1040e-9 0.2279549 7.042901
1050e-9 0.2307192 7.117792
1060e-9 0.2334513 7.191903
1070e-9 0.2361522 7.265259
1080e-9 0.238823 7.337881
1090e-9 0.2414647 7.409791
1100e-9 0.2440781 7.481011
1110e-9 0.2466641 7.551558
1120e-9 0.2492237 7.621453
1130e-9 0.2532486 7.692895
1140e-9 0.2606647 7.768727
1150e-9 0.2679623 7.843828
1160e-9 0.2751462 7.91822
1170e-9 0.2822207 7.991922
1180e-9 0.28919 8.064953
1190e-9 0.2960579 8.137331
1200e-9 0.3028282 8.209073
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