Zirconium-based cubic-perovskite materials for photocatalytic solar cell applications: a DFT study
Muhammad Khuram Shahzad, Syed Taqveem Mujtaba, Shoukat Hussain, Jalil Ur Rehman, Muhammad Umair Farooq, Muhammad Aslam Khan, Muhammad Bilal Tahir, Muhammad Mahmood Ali
Abstract
The structural, electronic, optical, and mechanical characteristics of cubic inorganic perovskites XZrO 3 (X = Rb and K) were studied using the Cambridge serial total energy package-based DFT.
Topics & Concepts
CASTEPDensity functional theoryMaterials scienceBand gapDirect and indirect band gapsSolar cellPerovskite (structure)Nanocrystalline materialLight-emitting diodeOptoelectronicsConductivityLattice constantPerovskite solar cellComputational chemistryPhysical chemistryNanotechnologyOpticsChemistryCrystallographyDiffractionPhysicsPerovskite Materials and ApplicationsThermal Expansion and Ionic ConductivityChalcogenide Semiconductor Thin Films