Спектри випромінювання в OghmaNano.

#!/usr/bin/env python3
"""Generate illustrative bulk band-edge emission.csv files for OghmaNano.

No external Python dependencies. Each directory contains a 2036-point
OghmaNano-format emission.csv. Spectra are normalised per wavelength and
are NOT measured or k.p-calculated spectra. Alloy bandgaps below represent
one nominal composition only; edit MATERIALS or use --bandgap-file.
"""
import argparse
import json
import math
from pathlib import Path

# Representative, approximate 300 K bulk DIRECT-transition gaps (eV).
# NOT universal values for alloys. Entries such as AlInP and AlInAs may be
# indirect at common compositions: their curves are illustrative ONLY.
# One directory per unique material; InSb was duplicated in the supplied list.
MATERIALS = {
    "InP":       (1.344, "InP/InP.lua"),
    "GaP":       (2.78,  "GaP/GaP.lua"),  # direct transition; GaP fundamental gap is indirect!
    "AlGaInP":   (2.05,  "AlGaInP.lua"),
    "GaAs":      (1.424, "GaAs/GaAs.lua"),
    "AlInP":     (2.35,  "AlInP.lua"),  # illustrative; verify direct-gap composition
    "InSb":      (0.17,  "InSb/InSb.lua"),
    "GaSb":      (0.726, "GaSb/GaSb.lua"),
    "CdS":       (2.42,  "CdS/CdS.lua"),
    "GaN":       (3.40,  "GaN/GaN.lua"),
    "AlN":       (6.03,  "AlN.lua"),
    "ZnS":       (3.68,  "ZnS.lua"),
    "InAs":      (0.354, "InAs/InAs.lua"),
    "AlGaAs":    (1.80,  "AlGaAs/AlGaAs.lua"),  # nominal Al x~0.3
    "InAsP":     (0.95,  "InAsP.lua"),
    "InGaAsP":   (0.80,  "InGaAsP.lua"),
    "AlInAs":    (1.45,  "AlInAs.lua"), # composition-dependent and possibly indirect
    "GaAsP":     (1.90,  "GaAsP.lua"),
    "InGaAs":    (0.75,  "InGaAs/InGaAs.lua"), # nominal In0.53Ga0.47As
    "ZnTe":      (2.26,  "ZnTe.lua"),
    "InGaN":     (2.75,  "InGaN.lua"),
    "GaInNAs":   (0.95,  "GaInNAs.lua"),
    "InGaP":     (1.90,  "InGaP.lua"),
    "GaInAs":    (0.75,  "GaInAs.lua"),
    "InN":       (0.69,  "InN.lua"),
    "AlGaN":     (4.43,  "AlGaN.lua"),
    "AlGaInAs":  (0.80,  "AlGaInAs.lua"),
    "CdSe":      (1.74,  "CdSe.lua"),
    "ZnSe":      (2.70,  "ZnSe.lua"),
    "CdTe":      (1.50,  "CdTe/CdTe.lua"),
}

HC_EV_NM = 1239.8419843320026
KB_EV_K = 8.617333262145e-5


def make_spectrum(eg, temp, points):
    """3D nondegenerate direct-gap model, intensity per unit wavelength.

    S_E(E) ~ sqrt(E-Eg)*exp(-(E-Eg)/kT), E>=Eg.
    Convert using dE/dlambda ~ 1/lambda**2, then peak-normalise.
    Span covers Eg to Eg + max(0.35 eV, 12 kT); wavelength increases.
    """
    kt = KB_EV_K * temp
    upper = eg + max(0.35, 12.0 * kt)
    lo_nm = HC_EV_NM / upper
    hi_nm = HC_EV_NM / eg
    values = []
    for i in range(points):
        wavelength_nm = lo_nm + (hi_nm - lo_nm) * i / (points - 1)
        e = HC_EV_NM / wavelength_nm
        de = max(0.0, e - eg)
        intensity = math.sqrt(de) * math.exp(-de / kt) / (wavelength_nm * wavelength_nm)
        values.append((wavelength_nm * 1e-9, intensity))
    top = max(v for _, v in values)
    return [(lam, value / top) for lam, value in values]


def generate(out, material, eg, lua_path, temp, points):
    folder = out / material
    folder.mkdir(parents=True, exist_ok=True)
    metadata = {
        "title": "Illustrative band-edge emission of " + material,
        "type": "xy",
        "y_label": "Wavelength",
        "data_label": "Intensity",
        "y_units": "nm",
        "y_mul": 1e9,
        "data_units": "au",
        "icon": "spectra_file",
        "time ": 0.0,
        "Vexternal": 0.0,
        "x_len": 1,
        "y_len": points,
        "z_len": 1,
        "cols": "yd",
    }
    values = make_spectrum(eg, temp, points)
    path = folder / "emission.csv"
    with path.open("w", encoding="utf-8", newline="\n") as f:
        f.write("#oghma_csv " + json.dumps(metadata, ensure_ascii=False, separators=(",", ":")) + "*\n")
        for lam, value in values:
            f.write(f"{lam:.12e}\t{value:.12e}\n")
    return path


def main():
    parser = argparse.ArgumentParser(description=__doc__)
    parser.add_argument("--output", type=Path, default=Path("emission_generated"))
    parser.add_argument("--points", type=int, default=2036)
    parser.add_argument("--temperature", type=float, default=300.0)
    parser.add_argument("--bandgap-file", type=Path,
                        help='Optional JSON map e.g. {"GaAs":1.424,"AlGaAs":1.80} to override nominal gaps')
    args = parser.parse_args()
    if args.points < 3 or args.temperature <= 0:
        parser.error("--points must be >=3 and --temperature must be positive")
    gap_overrides = {}
    if args.bandgap_file:
        gap_overrides = json.loads(args.bandgap_file.read_text(encoding="utf-8"))
        unknown = set(gap_overrides) - set(MATERIALS)
        if unknown:
            parser.error("Unknown material(s): " + ", ".join(sorted(unknown)))
    args.output.mkdir(parents=True, exist_ok=True)
    for material, (nominal_eg, lua_path) in MATERIALS.items():
        eg = float(gap_overrides.get(material, nominal_eg))
        if not math.isfinite(eg) or eg <= 0:
            parser.error(f"Invalid bandgap for {material}: {eg}")
        path = generate(args.output, material, eg, lua_path, args.temperature, args.points)
        print(f"{path}  Eg={eg:g} eV  (source: {lua_path})")
    print(f"Generated {len(MATERIALS)} unique material directories with {args.points} points each.")
    print("CAUTION: nominal/illustrative bulk direct-transition profiles; validate alloy composition and gap type.")


if __name__ == "__main__":
    main()