Mechanical, Magnetic, and Optical Characteristics of Tm‐Based Chalcogenides for Energy‐Harvesting Applications

Abstract

Herein, a comprehensive theoretical analysis of Tm‐based chalcogenides MgTm2Y4 (Y = S, Se) is performed to understand magnetic, optical, mechanical, and transport characteristics. And, Perdew–Burke–Ernzerhof generalized gradient approximation (PBEsol‐GGA) functional and modified Becke–Johnson (mBJ) potentials are employed while computing the mechanical and spin‐polarized electronic properties, respectively. The structural stability of both spinels is confirmed using formation energy and Born stability criteria. Both spinels are found exhibiting ductile nature according to the computed Pugh's and Poisson's ratios. For observing the room‐temperature ferromagnetism, Curie temperature is calculated. Furthermore, spin‐polarized electronic properties reveal that both spinels exhibit ferromagnetic nature, which is induced due to coupling among Tm‐ and S/Se‐related constituent states. The potential optoelectronic applications are suggested by computing and discussing dielectric constant, refractive index, and absorption coefficient. BoltzTraP code is used to investigate the thermoelectric features of MgTm2Y4 (Y = S, Se) in the 200–800 K temperature range.