Ab Initio Study of Lead-Free Double Halide Perovskite X2GeSnCl6 (X = Na, K) Compounds for Energy Conversion System
Maleeha Shafiq, Muhammad Qasim Shah, G. Murtaza, Ahmad Ayyaz, Ahmad Usman, Muhammad Umer
Topics & Concepts
Band gapDensity functional theoryPerovskite (structure)Thermoelectric effectIonic bondingDirect and indirect band gapsAb initioWIEN2kMaterials scienceBulk modulusElectronic band structureHalideDensity of statesElectronic structureGround stateChemistryComputational chemistryCrystallographyCondensed matter physicsLocal-density approximationInorganic chemistryOptoelectronicsAtomic physicsThermodynamicsPhysicsIonOrganic chemistryComposite materialPerovskite Materials and ApplicationsSolid-state spectroscopy and crystallographyAdvanced Thermoelectric Materials and Devices