Density Functional Theory Analysis of Structural, Electronic, and Optical Properties of Mixed-Halide Orthorhombic Inorganic Perovskites
Hamid M. Ghaithan, Z.A. Alahmed, Saif M. H. Qaid, Abdullah S. Aldwayyan
Abstract
, respectively. The calculated photoabsorption coefficients show a blue shift in absorption, indicating that these perovskites are suitable for optical and optoelectronic devices.
Topics & Concepts
Orthorhombic crystal systemWIEN2kDensity functional theoryBand gapHalideMaterials scienceDirect and indirect band gapsDiodeElectronic structureOptoelectronicsElectronic band structureChemistryCondensed matter physicsLocal-density approximationComputational chemistryCrystallographyInorganic chemistryCrystal structurePhysicsPerovskite Materials and ApplicationsSolid-state spectroscopy and crystallographyChalcogenide Semiconductor Thin Films