Arup Mahata

Dr. Arup Mahata is an Assistant Professor in the Department of Chemistry at the Indian Institute of Technology Hyderabad (IITH), India. He leads the Computational Modelling of Advanced Materials (CMAM) group, which focuses on first-principles computational studies of materials for energy and electronics applications, including solar cells, batteries, fuel cells, and spintronics.

Education:

• Ph.D. from IIT Indore

Research Interests:

Dr. Mahata’s research spans a broad spectrum of computational materials science, with a strong emphasis on:

• Perovskites – structure–property relationships, 2D/3D interfaces, stability, and optoelectronic applications.
• Energy Storage – Li-ion, Na-ion, K-ion, and Al-ion batteries; graphite recycling; anode and cathode materials.
• Catalysis – water splitting, CO₂ reduction, hydrogen evolution, and selective hydrogenation reactions.
• Nanomaterials & 2D Materials – C₃N, graphene, MoSe₂, MoS₂, and other layered materials for energy and electronic applications.
• Spintronics & Chiral Materials – Rashba spin–orbit coupling, chiral perovskites, and ferroelectric compounds.

Research Output & Impact:

Dr. Mahata has published over 70 high-impact papers since 2014 in journals such as Nature Communications, Advanced Energy Materials, Energy & Environmental Science, Journal of the American Chemical Society, and Angewandte Chemie. His work frequently explores the intersection of computational modeling and experimental validation, contributing to the design of next-generation energy materials.

Group & Collaborations:

He leads the CMAM group at IIT Hyderabad, which actively collaborates with national and international researchers. PhD positions are available year-round for candidates with JRF/UGC/DST-Inspire fellowships.

Contact:

• Email: arup@chy.iith.ac.in
• Office: Chemistry-415, Chemistry Block, IIT Hyderabad
• Phone: +91 (040) 2301-6271