Tuning the electronic and optical properties of two-dimensional AgBiP2Se6 and AgInP2Se6 Janus monolayers

Single-layer AgBiP2Se6 and AgInP2Se6 are semiconductors with stable performance. Their light absorption peaks mainly fall in the visible light region (1.6–3.2 eV), so they have excellent solar energy conversion potential. In addition, the uniaxial and biaxial strains of 0.90–1.10 can realize the transition of indirect band gap and direct band gap and optical red shift phenomenon. The results of this study can provide a useful reference for the design of optoelectronic materials. • Propose a highly stable semiconductor material (AgBi/InP 2 Se 6 ). • Band gap and light absorption are adjustable. • Good absorption of visible light and near ultraviolet light. • Efficient optical absorption endow these films with promising application potential in photoelectric. Single-layer AgBiP 2 Se 6 and AgInP 2 Se 6 are extremely stable semiconductors. Their optical absorption peak happens to fall in the visible light region (1.6–3.2 eV), so they have excellent solar energy conversion potential. In addition, uniaxial and biaxial strains of 0.90–1.10 can realize the transition between indirect band gap and direct band gap and the phenomenon of optical red shift. In addition, compared with compressive strain, applying tensile strain will cause the dielectric function spectrum to respond in a lower energy direction. The present findings could provide a helpful reference to design photoelectronic materials with Ag(Bi,In)P 2 Se 6 by strain engineering.