Gill, Deepika2025-01-082023-06-01http://ir.iitd.ac.in/handle/123456789/6413enNew energy materialsEnergy demandsHume - Rothery rulesDensity functional theoryMolecular dynamicsRuddlesden popper phasesWannier-Mott approachTheoretical insights of defects in modulating functional properties of various advanced energy materialsThesis