2022
DOI: 10.1007/s00894-022-05236-2
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Electronic structure and optical properties of B-, N-, and BN-doped black phosphorene using the first-principles

Abstract: The structural stability, electronic structure, and optical properties of BN-doped black phosphorene systems at different concentrations were investigated using a density generalized theory approach based on the rst principles. It was found that BN-doped black phosphorene was more stable compared with B and N atom doping. With the increase of doping concentration, the stability of the structure gradually decreases, and the structure of the system with 25% doping concentration is the most stable. The intrinsic … Show more

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