First principle study of structural, mechanical, electronic and optical properties of K2TiX6 (X=Cl, Br, I) for photovoltaic applications
Radhakrishnan Anbarasan, Manickam Srinivasan, Jeyaperumal Kalyana Sundar, P. Ramasamy
Topics & Concepts
Density functional theoryBand gapDielectricMaterials scienceThermal stabilityElectronic structureTitaniumElectronic band structureLattice constantIonPhase (matter)Condensed matter physicsOptoelectronicsChemistryComputational chemistryOpticsDiffractionMetallurgyPhysicsOrganic chemistryPerovskite Materials and ApplicationsInorganic Chemistry and MaterialsMXene and MAX Phase Materials