Rational design of transparent p-type conducting non-oxide materials from high-throughput calculations

Abstract

In this work, high-throughput ab initio calculations are employed to identify the most promising chalcogenide-based semiconductors for p-type transparent conducting materials (TCMs). A large computational data set is investigated by data mining. Binary semiconductors with large band gaps (E_g) and anions that are less electronegative than oxygen are considered. The roles of intrinsic defects and extrinsic dopants are investigated to probe the p-type performance of these semiconductors. Nine novel p-type non-oxide TCMs that have a low hole effective mass, good optical transparency, and hole dopability are proposed (ZnS, ZnSe, ZnTe, MgS, MgTe, GaSe, GaTe, Al₂Se₃, and BeTe). This study also focuses on a material engineering approach to modulate the electronic properties as a function of the layer thickness and external stress.