Dr. Sunita Saharan

Dr. Sunita Saharan is an accomplished researcher in computational materials science and energy storage technologies. Her work focuses on the computational investigation of 2D materials using advanced Density Functional Theory (DFT) methodologies. She completed her Ph.D. in Computational Studies of 2D MXenes for Optoelectronic and Energy Storage Applications using DFT from NIT Kurukshetra in 2025 and earned her M.Tech in VLSI Design from Banasthali Vidyapith, Rajasthan. 

With ten publications in reputed international journals, including those by the American Chemical Society, RSC Nanoscale, and Wiley, she has made significant contributions to next-generation energy materials. Her research focuses on the electrochemical, optical, and hydrogen storage behaviour of 2D materials for ion batteries, solar cells, and hydrogen storage applications. She employs DFT-based methods to analyse diffusion pathways (CI-NEB), adsorption energies, open-circuit voltage, AIMD stability, Bader charge redistribution, and electronic structure properties such as band structure, PDOS, DOS, and optical parameters including absorption coefficient, reflectivity, and refractive index. She continues to advance computational methodologies that drive the discovery of efficient and sustainable energy materials. 

Before joining UPES, Dr. Sunita completed her doctoral research at NIT Kurukshetra, gaining extensive expertise in DFT simulations, electronic structure calculations, and optical modelling. She has experience working with tools such as Quantum-ATK, Cadence, Silvaco, and Xilinx Vivado. Prior to enrolling in her doctoral program, she served as an Assistant Professor for three and a half years, gaining valuable teaching and academic experience. 

2D MXenes | Ion Batteries | Hydrogen Storage | Solar Cell Materials | Optical Properties | Density Functional Theory | Diffusion Mechanisms | Electronic Structure Modelling | Molecular Dynamics Simulations. 

Dr. Sunita believes that strong conceptual foundations empower students to innovate. Her teaching approach connects core theoretical principles with real research problems, encouraging students to understand not only what works but why it works. She promotes analytical thinking, problem-solving, and hands-on learning through simulations, case-based discussions, and application-driven teaching methods. 

Electronic Devices and Circuits | Digital System Design | VLSI Design | Analog Electronics | VHDL.

She received the UGC NET JRF Fellowship from 2020 to 2025 for her Ph.D. studies. She was also honored with the “Prof. Subramanian S. Iyer Best Participant Award” along with prize money in recognition of her academic excellence and participation. 

Dr. Sunita is actively involved in computational materials research focusing on the energy storage performance and optical response of 2D MXenes. She has published widely in SCI and Web of Science indexed journals, including ACS Journal of Physical Chemistry C and RSC Nanoscale, and has contributed a book chapter on functional nanomaterials. Her research connects materials modelling, renewable energy technologies, and sustainable energy solutions. 

She also contributes to the scientific community through peer review activities for prestigious journals, including ACS JPCC, Scientific Reports, Physica Scripta, Advanced Composites and Hybrid Materials, and Nanotechnology. 

sunita.saharan@ddn.upes.ac.in