First-principles investigation of inorganic antiperovskite A<sub>3</sub>SbAs (A = Ba, Sr, and Ca): insights into thermoelectric and optoelectronic potential
Lakhdar Benahmedi, Besbes Anissa, Djelti Radouan, Sidahmed Bendehiba, Aissani Ali
Abstract
This study investigates the physical, mechanical, and thermal properties of A₃SbAs (A = Ba, Sr, Ca) antiperovskites using DFT, revealing stable cubic structures, direct band gaps, and strong potential for sustainable energy technologies.
Topics & Concepts
ChemistryAntiperovskiteThermoelectric effectOptoelectronicsEngineering physicsThermodynamicsNitrideOrganic chemistryLayer (electronics)EngineeringPhysicsThermal Expansion and Ionic ConductivityPerovskite Materials and ApplicationsAdvanced Thermoelectric Materials and Devices