From oxide to sulfide: Computational design of NaTaO3-xSx perovskites with tailored electronic and thermal behavior
Łukasz Szeleszczuk, Katarzyna Mądra-Gackowska, Marcin Gackowski
Topics & Concepts
Materials scienceBand gapIonic bondingPhononThermal barrier coatingDirect and indirect band gapsDebye modelRefractive indexChemical physicsElectronic band structureOptoelectronicsTetragonal crystal systemOxideThermal conductivityThermalAbsorption (acoustics)Condensed matter physicsLattice constantElectronic structurePhotovoltaicsSofteningDebyeSolar energyHeterojunctionChalcogenideAtomic electron transitionCoatingPhotovoltaic systemHigh-refractive-index polymerThermal Expansion and Ionic ConductivityElectronic and Structural Properties of OxidesPerovskite Materials and Applications