Half‐Heuslers SrZnSi and SrZnGe Materials for New Optoelectronic Applications: Elastic Properties, Electronic Structures, and Optical Performance From First‐Principles Calculations

Abstract In this work, the electronic structures and optical features of the SrZnSi and SrZnGe half‐Heuslers are elucidated using the GGA‐PBE approach and the TB‐mBJ potential. The formation energies are negative, suggesting that these Heuslers appear to be thermodynamically stable. Both materials are more stable in the type II cubic structure, and their structural constants are consistent with the experimental data, and they satisfy the stability criteria with brittle behavior. In ultraviolet (UV), maximum reflectivity and absorption are found for both materials with directgaps of 1.0 and 0.535 eV, respectively, for SrZnSi and SrZnGe. Therefore, the SrZnSi and SrZnGe are potentially suitable materials for photovoltaic applications.