Erbium-doped GeSbSe glassy semiconductors and theoretical analysis of constraint, electronic and thermal properties

Abstract

Erbium-doped Ge–Sb–Se (GSS) chalcogenide glasses have potential applications in environment sensing and are good candidates for mid-infrared (IR) laser. This article includes the theoretical study of Ge17Sb8Se75-xErx (x = 0, 0.2, 0.4, 0.6, 0.8 and 1) chalcogenide system for physical parameters. The physical parameters include the calculation of the average coordination number, total number of constraints, electron lone pair, mean bond energy, glass transition temperature, packing fraction, deviation from stoichiometry, cohesive energy (CE) and energy band gap. It is observed that the average coordination number, total constraints, lone pair of electrons, mean bond energy and CE increase on increasing the erbium content, while the deviation from stoichiometry and band gap decrease. The covalent character of the alloy is more than 90% which suggests the system can form stable glasses and may be explored for IR application.