A DFT study of structural, electronic, optical, mechanical, thermoelectric, and magnetic properties of Pb-halide perovskites LiPbX3 (X = Cl, Br, and I) for photovoltaic applications
Muhammad Awais Rehman, Jalil Ur Rehman, Muhammad Bilal Tahir
Topics & Concepts
CASTEPChemistryBand gapDirect and indirect band gapsDebye modelSemiconductorLattice constantCondensed matter physicsMagnetic momentElectronic band structureElectronic structureOptoelectronicsMaterials scienceDiffractionComputational chemistryOpticsPhysicsPerovskite Materials and ApplicationsSolid-state spectroscopy and crystallographyThermal Expansion and Ionic Conductivity