Coherent potential approximation study of impurity effect on monolayer hexagonal boron phosphide

Abstract

Impurity doping is a necessary technology for the application of semiconductor materials in microelectronic devices. The quantification of doping effects is crucial for controlling the transport properties of semiconductors. Here, taking two-dimensional hexagonal boron phosphide semiconductor as an example, we employ coherent potential approximation method to investigate the electronic properties of two-dimensional semiconductor materials at low doping concentrations, which cannot be exploited with conventional density function theory. The results demonstrate that the positive or negative impurity potential in two-dimensional semiconductors determines whether it is p-type or n-type doping, while the impurity potential strength decides whether it is shallow-level or deep-level doping. Impurity concentration has important impacts on not only the intensity but also the broadening of impurity peak in band gap. Importantly, we provide the operating temperature range of hexagonal boron phosphide as a semiconductor device under different impurity concentrations and impurity potentials. The methodology of this study can be applied to other two-dimensional semiconductors, which is of great significance for quantitative research on the application of two-dimensional semiconductors for electronic devices.