Chemical Physics Letters, Vol.729, 65-68, 2019
SiAs2/GeP2 heterostructure for solar cell: A first-principles calculation
The two-dimensional (2D) materials offer tremendous opportunities for efficient, ultrathin solar cells beyond conventional three-dimensional materials. In this work, we study the interfacial electrical properties and charge transfer characteristics of the SiAs2/GeP2 heterostructure by first-principles calculations. The SiAs2/GeP2 heterostructure shows a 2.25 eV bandgap and pronounced solar light absorption. Furthermore, the heterostructure presents a type-II alignment, and possesses a desirable power conversion efficiency (PCE) of up to 12.1%. These results reveal that SiAs2/GeP(2)is promising for solar energy conversion in photovoltaic applications, and also provide a possible alternative for experiment scheme.