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

Single-layer AgBiP2Se6 and AgInP2Se6 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)P2Se6 by strain engineering.

Automated summary

Single-layer AgBiP2Se6 and AgInP2Se6 are stable semiconductors with excellent solar energy conversion potential in the visible light region. The transition between indirect and direct band gaps and optical red shift can be achieved through strains engineering.