The natural valence band offset of dilute GaAs1−xNx and GaAs: The first-principles approach AITranslate

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DOI：https://doi.org/10.1016/j.commatsci.2010.03.039

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The unstrained “natural” valence band offsets of dilute GaAs1−xNx and GaAs are calculated using the first-principles method. For calculated the band offset, we fit the lattice constants and the elastic stiffness constants, C11, C12, and C44 of GaAs and GaAs1−xNx. The calculated results show that the natural valence band offset Δ E VBM ( GaAs 1 - x N x / GaAs ) > 0 is weak type-I when x is less than 5.56%, and the natural Δ E VBM ( GaAs 0.9583 N 0.0417 / GaAs ) is almost the same as the nature Δ E VBM ( GaAs 0.9722 N 0.0278 / GaAs ) . However, the natural valence band offset Δ E VBM ( GaAs 0.9167 N 0.0833 / GaAs ) < 0 is weak type-II.