示例#1
0
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))
示例#2
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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))
示例#3
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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))
示例#4
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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))