The effects of B, N, and BN doped arsenenes and different strains on the optoelectronic properties of BN doped arsenene were investigated using a first-principles approach. The B, N, and BN doping caused the bandgap of arsenene to shift from indirect-direct and a strong charge-transfer occurred between arsenene and B, N and BN, and the transfer between N atoms and arsenene was more drastic. The structural stability and bandgap decrease gradually with the increase of tensile and compressive deformation, but the compressive deformation is easier to achieve stable modulation of the bandgap compared with tensile deformation. As atoms and B atoms make the main contribution to the BN-doped arsenene system, and N atoms contribute to some energy regions, the overall contribution is small. The absorption and reflection peaks are red-shifted with the increase of tensile and compressive deformation.

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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 first 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 and N-doped black phosphorene are direct bandgap semiconductors, and B and BN doping make the black phosphorene change from direct bandgap to indirect bandgap. The total density of states is mainly contributed by the p-state electrons of the B and P atoms, and the N atoms have a role in the local density of states with little contribution to the overall one. The black phosphorene undergoes charge transfer between the B and N atoms. The amount of charge transfer increases with the increase of doping concentration. The BN-doped black phosphorene system is blue-shifted at the absorption and reflection peaks compared to the intrinsic black phosphorene system. The doping makes the dielectric function peaks are shifted to the high energy direction, which leads to an increase in the intensity of the electric field generated by light, which is beneficial to improve the efficiency of photovoltaic power generation, and the peak of photoconductivity is slightly reduced and shifted to the low energy direction, which is more favorable to the leap of photons, with the most obvious performance when the BN doping concentration is 12.5% and 25%.

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