Last updated as of May 01, 2026

#Open to Scientific Collaborations

Latest News: Work with experimental group published in RSC Journal of Materials Chemistry C, and Advanced Materials Interfaces (Wiley), 2025

Dr. Vipin Kumar

Aug 2024 - Present | Research Associate, Technical University of Darmstadt, Germany

Surface Science Laboratory, Department of Materials and Geosciences

April 2023 - July 2024 | CNRS Post-Doc Researcher, University of Grenoble Alpes, France

Laboratory of Interdisciplinary Physics (LiPhy)| Funded by Centre National de la Recherche Scientifique (CNRS)

April 2021 - Mar 2023 | Sackler Post-Doc Researcher, Tel Aviv University, Tel Aviv, Israel

School of Electrical Engineering, Department of Physical Electronics

Dec 2018 - Dec 2020 | Post-Doc Researcher, University of Ulsan, Ulsan, South Korea

Department of Chemistry

Aug 2014 - Oct 2018 | Doctor of Philosophy, National Institute of Technology, Surat, India

Department of Physics

Aug 2009 - July 2014 | Integrated M.Sc., National Institute of Technology, Surat, India

Department of Physics

#Density Functional Theory #Two-Dimensional #Sensor/Adsorption #Electro-Catalyst #Photo-Electrochemical #Support to Experimnetal

Hello everyone, welcome to my website,

I am Dr. Vipin Kumar, a computational/theoretical materials physicist with extensive research experience. I earned my Ph.D. in Physics (Computational Materials Science) from Sardar Vallabhbhai National Institute of Technology, Surat, India under the guidance of Prof. Debesh R. Roy in October 2018. I made significant contributions to the development of novel 2D nanomaterials for various applications, including environmental toxic NCGs/OCGs sensors, semiconductors, optoelectronics, and thermoelectric devices.

I am currently working as a Post-Doctoral Research Associate in the Surface Science Laboratory, Department of Materials and Earth Sciences at the Technical University of Darmstadt, Germany (since August 1, 2024), under the supervision of Dr. Marcus Einert. My research is focused on DFT-based investigations of high-entropy oxyhydroxide formation, aiming to understand their structural stability and electronic properties relevant to the oxygen evolution reaction (OER). This work contributes toward the rational design of next-generation electrocatalysts.

Previously, I worked as a CNRS Post-Doctoral Researcher at the Laboratory for Interdisciplinary Physics (LiPhy), Université Grenoble Alpes / CNRS, France (April 1, 2023 - July 31, 2024), under Dr. Benoit Coasne and Dr. Mikaël Kepenekian. My research there focused on the water-gas shift reaction (WGSR). I applied a combination of quantum and classical molecular simulation methods to construct a bottom-up model capturing reaction, adsorption, and diffusion processes on solid catalytic surfaces.

Before my time in France, I was awarded a Sackler Post-Doctoral Fellowship at the Raymond and Beverly Sackler Center for Computational Molecular and Materials Science, in the School of Electrical Engineering, Tel Aviv University, Israel (April 1, 2021 – March 31, 2023), working with Prof. Amir Natan. This role involved quantum simulations of nano-structured materials, particularly in the context of catalysis and surface science.

Earlier, I held a Professional Post-Doctoral Researcher position in the Computational Materials Science Laboratory, Department of Chemistry at the University of Ulsan, South Korea (December 1, 2018 – December 31, 2020), where I focused on 2D nanomaterials for energy applications, including the oxygen reduction reaction (ORR) and hydrogen evolution, using Density Functional Theory (DFT).

I am enthusiastic about the prospect of integrating machine learning (ML) into my research endeavors in the future. Recognizing the transformative impact of machine learning on various domains, I am eager to explore its applications within the context of my research to enhance analytical capabilities and uncover novel insights.

In summary, my academic and research journey has been dedicated to pushing the boundaries of materials science and exploring the potential of 2D nanomaterials for a wide range of applications.

I am enthusiastic about fostering scientific collaboration and providing extensive computational or theoretical support to any research groups engaged in experimental research.

Summary of the previous research work

The exploration of novel materials at the atomic cluster level has garnered substantial attention due to the remarkable ability to fine-tune the properties of advanced materials. In our research endeavors, we have unveiled a collection of groundbreaking 2D and bulk materials derived from BeS and MgSe, both ingeniously constructed from exceptionally stable rhombus-shaped cluster building units. This pioneering work has opened up exciting avenues for manipulating the band structure and gap in layered transition-metal dichalcogenides (LTMDCs) and binary compounds reminiscent of graphene, thereby paving the way for their multifaceted applications in today's technology landscape.

Our investigations have extended to the realm of bandgap engineering, where we have delved into the intricate interplay between MoS2 and 2D h-AlN, a graphene-like material, resulting in bandgap manipulation. Furthermore, we have examined the intriguing band transitions in h-SiC induced by boron doping, shedding light on novel material properties with a view to future applications.

The enticing prospects of group III-nitrides in the field of optoelectronics have captured the imagination of researchers, driving them to explore these materials' full potential and uncover new phases and structures endowed with valuable properties. Our research has culminated in a comprehensive comparative analysis of six distinct phases of Indium Nitride, revealing the tantalizing possibility of two novel phases, namely cesium chloride and nickel arsenide.

In response to the pressing environmental concerns that threaten human safety, we have dedicated our efforts to predict and develop toxic gas sensors for gases such as CO2, NO2, NH3, and SO2. Recognizing the paramount importance of suitable molecular sensor materials for mitigating environmental hazards, our thesis presents a groundbreaking toxic gas molecular sensor: stannane, or hydrogenated stanene, designed within the framework of density functional theory.

The culmination of my Ph.D. research is marked by an in-depth exploration of a series of shandite materials, encompassing sulfides and selenides. These materials hold immense promise for future thermoelectric applications, offering a potential solution to critical energy challenges.

Aspirations

I aspire to make a positive impact on society, even if it may be modest in scale. My desire is to contribute something significant to the vast sea of knowledge and work towards serving the people and the betterment of society. I firmly believe that this is the path to true happiness in my life.

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