<i>Ab-initio</i> calculations of temperature dependent electronic structures of inorganic halide perovskite materials
Milan Jocić, Nenad Vukmirović
Abstract
material where reliable experimental data are available in the literature. We also found that phonon-induced temperature dependence of the band gap is most pronounced for the conduction band minimum and valence band maximum, while other bands exhibit a weaker dependence.
Topics & Concepts
HalidePerovskite (structure)Ab initioAb initio quantum chemistry methodsMaterials scienceElectronic structureChemical physicsComputational chemistryChemistryPhysical chemistryThermodynamicsInorganic chemistryCrystallographyMoleculePhysicsOrganic chemistryPerovskite Materials and ApplicationsSolid-state spectroscopy and crystallographyChalcogenide Semiconductor Thin Films