Electronic structure and structural phase stability of CuAlX2 (X=S, Se, Te) under pressure

Abstract

The electronic and structural properties of chalcopyrite compounds CuAlX2 (X=S, Se, Te) have been studied using the first principle self-consistent Tight Binding Linear Muffin-Tin Orbital (TBLMTO) method within the local density approximation. The present study deals with the ground state properties, structural phase transition, equations of state and pressure dependence of band gap of CuAlX2 (S, Se, Te) compounds. Electronic structure and hence total energies of these compounds have been computed as a function of reduced volume. The calculated lattice parameters are in good agreement with the available experimental results. At high pressures, structural phase transition from bct structure (chalcopyrite) to cubic structure (rock salt) is observed. The pressure induced structural phase transitions for CuAlS2, CuAlSe2, and CuAlTe2 are observed at 18.01, 14.4 and 8.29 GPa, respectively. Band structures at normal as well as for high-pressure phases have been calculated. The energy band gaps for the above compounds have been calculated as a function of pressure, which indicates the metallic character of these compounds at high-pressure fcc phase. There is a large downshift in band gaps due to hybridatization of the noble-metal d levels with p levels of the other atoms.