Abstract
This work investigates the impurity effects on the generalized stacking fault energy (GSFE) of InP via first-principles calculations. The impurity elements of group Ⅴ and VI, which substitute the P sublattice preferentially, are studied here. It is found that the GSFEs of InP will decrease considerably when these impurities are incorporated in the glide plane. The charge density maps indicate that the reduction of GSFEs is predominantly attributed to the electronic effects. These results could contribute to understanding the stacking fault characteristics of III-Ⅴ compounds incorporated by different impurities.
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