A DFT approach to correlate the physical characteristics of novel chalcopyrites ASbN<sub>2</sub>(A = Li, Na) for green technology
Junaid Munir, Saif M. H. Qaid, Masood Yousaf, Moeen ud din, Hamid M. Ghaithan, Abdullah Ahmed Ali Ahmed, Quratul Ain
Abstract
values for both chalcopyrite compounds are attained. Due to their remarkable capability to convert heat into electricity, these materials display potential for use in thermoelectric devices.
Topics & Concepts
ChalcopyriteMaterials scienceSemiconductorThermoelectric effectBand gapDensity functional theoryOptoelectronicsChemical physicsEngineering physicsComputational chemistryChemistryThermodynamicsMetallurgyPhysicsCopperAdvanced Thermoelectric Materials and DevicesChalcogenide Semiconductor Thin FilmsHeusler alloys: electronic and magnetic properties