A first principles investigation on strain tuned electronic properties of Janus ReXY (X, Y = Cl, Br, I) monolayers

Abstract

Transition metal dichalcogenides (TMDs) are a promising class of two-dimensional (2D) materials with tunable electronic and transport properties. In this paper, a first principles calculation of ReClI, ReClBr, and ReIBr Janus 2D materials was carried out in view of structural design and electronic properties. In addition, the structural stability and electronic characteristics of ReClI, ReClBr, and ReIBr were explored under the condition of tensile strain. The conclusions are described as follows: ReIBr maintains excellent lattice structural stability under external forces and possesses the strongest resistance to strain; ReClBr has the highest surface activity, and electrons are more likely to escape and participate in surface chemical reactions; ReClI, ReClBr, and ReIBr are two-dimensional materials that exhibit semiconductor properties while showing varying degrees of tuning under strain conditions.