Novel electronic properties of two-dimensional AsxSby alloys studied using DFT

Abstract

The predictions of a new series of two-dimensional (2D) materials, namely, arsenene and antimonene have enriched the field of nano-electronic devices-fabrication. However, the indirect band gap character of the pristine structures slows down the pace of their practical applications. Herein, we prepared and studied novel monolayer As_xSb_y alloys with excellent stabilities (where x and y denote the atomic ratio of As and Sb elements and x + y = 16). The results indicate that some of the components possess direct band gaps. Moreover, the low effective masses (lower than 0.2m₀, where m₀ is the static electron mass) of the alloys, which enhanced the device efficiency, were also identified. In particular, α-phase As_xSb_y (5 ≤ y ≤ 9) harbors effective masses even lower than phosphorene. Our predictions not only inject new vigor into 2D alloys, enriching the candidate materials available in this field, but also highlight the potential of these alloys as fascinating materials for future non-electronic devices.