Promising bulk photovoltaic effect in noncentrosymmetric layered AsN under high pressure

Noncentrosymmetric crystals are generally endowed with the potential to spontaneously generate photocurrent responses through the intrinsic bulk photovoltaic effect, thereby demonstrating considerable promise for advanced applications in photoelectronics. Here, we theoretically predicted a noncentrosymmetric layered AsN, crystallizing in the Cmc21 space group within the AsxNy compound system under high pressure, emphasizing its promising bulk photovoltaic effect. The peak bulk photovoltaic nonlinear shift current of layered AsN increases from 11.4 mA/V2 at 20 GPa to 13.3 mA/V2 at 30 GPa due to a slight enhancement in hybridization between N-2s and As-4p orbitals, while AsN demonstrates an indirect band gap of 1.96-2.05 eV within the pressure range of 20-30 GPa. The shift current and band gap of layered AsN exhibit exceptionally low sensitivity to pressure variations, elucidating its potential for deployment in photoelectronic devices under extreme conditions while substantially augmenting our comprehension of nitride functionalities and photoelectric properties.