def test_band_offsets_fallback():
"""Test calculation of band positions and offsets via fallback on Anderson's rule."""
# define a couple of semiconductors without valenceBandOffset
matlib = materials.Materials()
matlib.add_material('GaAs',
'semi',
electronAffinity=4070.,
directBandGap=1519.)
matlib.add_material('InAs',
'semi',
directBandGap=417.,
electronAffinity=4900.)
matlib.add_material('InSb',
'semi',
electronAffinity=4590.,
directBandGap=235.)
mat1 = matlib.find('InSb', eunit='eV')
mat2 = matlib.find('InAs', eunit='eV')
mat3 = matlib.find('GaAs', eunit='eV')
assert matlib.conduction_band_minimum(mat1) - mat1['directBandGap'] == \
approx(matlib.valence_band_maximum(mat1))
assert matlib.conduction_band_minimum(
mat1) - matlib.conduction_band_minimum(mat2) == approx(
materials.conduction_band_offset(mat1, mat2))
assert matlib.valence_band_maximum(mat1) + mat1['directBandGap'] == \
approx(matlib.conduction_band_minimum(mat1))
assert matlib.valence_band_maximum(mat1) - matlib.valence_band_maximum(
mat2) == approx(materials.valence_band_offset(mat1, mat2))
assert materials.conduction_band_offset(mat1, mat2) + \
materials.conduction_band_offset(mat2, mat3) == \
approx(materials.conduction_band_offset(mat1, mat3))
assert materials.valence_band_offset(mat1, mat2) + \
materials.valence_band_offset(mat2, mat3) == \
approx(materials.valence_band_offset(mat1, mat3))
def test_band_offsets_fallback():
"""Test calculation of band positions and offsets via fallback on Anderson's rule."""
# define a couple of semiconductors without valenceBandOffset
matlib = materials.Materials()
matlib.add_material("GaAs",
"semi",
electronAffinity=4070.0,
directBandGap=1519.0)
matlib.add_material("InAs",
"semi",
directBandGap=417.0,
electronAffinity=4900.0)
matlib.add_material("InSb",
"semi",
electronAffinity=4590.0,
directBandGap=235.0)
mat1 = matlib.find("InSb", eunit="eV")
mat2 = matlib.find("InAs", eunit="eV")
mat3 = matlib.find("GaAs", eunit="eV")
assert matlib.conduction_band_minimum(
mat1) - mat1["directBandGap"] == approx(
matlib.valence_band_maximum(mat1))
assert matlib.conduction_band_minimum(
mat1) - matlib.conduction_band_minimum(mat2) == approx(
materials.conduction_band_offset(mat1, mat2))
assert matlib.valence_band_maximum(mat1) + mat1["directBandGap"] == approx(
matlib.conduction_band_minimum(mat1))
assert matlib.valence_band_maximum(mat1) - matlib.valence_band_maximum(
mat2) == approx(materials.valence_band_offset(mat1, mat2))
assert materials.conduction_band_offset(
mat1, mat2) + materials.conduction_band_offset(mat2, mat3) == approx(
materials.conduction_band_offset(mat1, mat3))
assert materials.valence_band_offset(
mat1, mat2) + materials.valence_band_offset(mat2, mat3) == approx(
materials.valence_band_offset(mat1, mat3))
def test_band_offsets():
"""Test calculation of band positions and offsets."""
matlib = materials.Materials()
mat1 = matlib.find("InSb", eunit="eV")
mat2 = matlib.find("InAs", eunit="eV")
mat3 = matlib.find("GaAs", eunit="eV")
assert matlib.conduction_band_minimum(mat1) - mat1["directBandGap"] == approx(
matlib.valence_band_maximum(mat1)
)
assert matlib.conduction_band_minimum(mat1) - matlib.conduction_band_minimum(
mat2
) == approx(materials.conduction_band_offset(mat1, mat2))
assert matlib.valence_band_maximum(mat1) + mat1["directBandGap"] == approx(
matlib.conduction_band_minimum(mat1)
)
assert matlib.valence_band_maximum(mat1) - matlib.valence_band_maximum(
mat2
) == approx(materials.valence_band_offset(mat1, mat2))
assert materials.conduction_band_offset(
mat1, mat2
) + materials.conduction_band_offset(mat2, mat3) == approx(
materials.conduction_band_offset(mat1, mat3)
)
assert materials.valence_band_offset(mat1, mat2) + materials.valence_band_offset(
mat2, mat3
) == approx(materials.valence_band_offset(mat1, mat3))
def test_band_offsets():
"""Test calculation of band positions and offsets."""
matlib = materials.Materials()
mat1 = matlib.find('InSb', eunit='eV')
mat2 = matlib.find('InAs', eunit='eV')
mat3 = matlib.find('GaAs', eunit='eV')
assert matlib.conductionBandMinimum(mat1) - mat1['directBandGap'] == \
approx(matlib.valenceBandMaximum(mat1))
assert matlib.conductionBandMinimum(mat1) - matlib.conductionBandMinimum(
mat2) == approx(materials.conduction_band_offset(mat1, mat2))
assert matlib.valenceBandMaximum(mat1) + mat1['directBandGap'] == \
approx(matlib.conductionBandMinimum(mat1))
assert matlib.valenceBandMaximum(mat1) - matlib.valenceBandMaximum(
mat2) == approx(materials.valence_band_offset(mat1, mat2))
assert materials.conduction_band_offset(mat1, mat2) + \
materials.conduction_band_offset(mat2, mat3) == \
approx(materials.conduction_band_offset(mat1, mat3))
assert materials.valence_band_offset(mat1, mat2) + \
materials.valence_band_offset(mat2, mat3) == \
approx(materials.valence_band_offset(mat1, mat3))