Enhanced electronic and optical properties of multi-layer arsenic via strain engineering

Abstract Solar cell is a kind of devices for renewable and environmentally friendly energy conversion. One of the important things for solar cells is conversion efficiency. While much attention has been drawn to improving efficiency, the role of strain engineering in two-dimensional materials is not yet well-understood. Here, we propose a Pmc 2 ₁ -As monolayer that can be used as a solar cell absorbing material. The bandgap of single-layer Pmc 2 ₁ -As can be tuned from 1.83 to 0 eV by applying tensile strain, while keeping the direct bandgap characteristic. Moreover, it has high light absorption efficiency in the visible and near-infrared regions, which demonstrates a great advantage for improving the conversion efficiency of solar cells. Based on the tunable electronic and optical properties, a novel design strategy for solar cells with a wide absorption range and high absorption efficiency is suggested. Our results not only have direct implication in strain effect on two-dimensional materials, but also give a possible concept for improving the solar cell performance.