Neeraj Mishra

Dr. Neeraj's research focuses on understanding the structure–property relationships of functional materials using first-principles density functional theory (DFT) and computational materials modeling. His research aims to uncover how atomic-scale phenomena govern the electronic, optical, thermal, and transport properties of materials for next-generation electronic and energy technologies.

His expertise lies in investigating the role of point defects, dopants, and interfaces in semiconductors, metal oxides, chalcogenides, and thin-film materials. He has extensive experience in modeling defect formation, charge transport, diffusion mechanisms, and the influence of impurities on material performance and reliability.