Tuning the structural, electronic, and optical properties of BexZn1−xTe alloys

Abstract

A series of first principles calculations have been carried out to investigate structural, electronic, and optical properties of BexZn1−xTe alloys for five beryllium compositions. Our results show that the lattice constant scales linearly with beryllium composition and there is a direct-to-indirect band gap crossover nearly at the composition of 20%. It is also found that no bowing effect in the absorption edge is observed unlike other II-VI semiconductor alloys. Our results are in good qualitative agreements with experimental observations.