Summer Research Fellowship Programme of India's Science Academies

Atomistic exploration of 2D materials using First Principle computation technique

Moirangthem James Singh

Electronics and Instrumentation Engineering, National Institute of Technology Silchar, Cachar, Assam 78801

Dr. Santanu Mahapatra

Professor, Nano Scale Device Research Laboratory, Department of Electronic Systems Engineering (formerly CEDT), Indian Institute of Science Bangalore, Bangalore 560012


Atomically thick two-dimensional (2D) materials have been increasingly attracting interest from the perspective of fundamental science and advanced engineering because their electronic, magnetic, optical and chemical properties are significantly different from those of 3D bulk materials. Graphene’s success has shown that it is possible to create stable, single and few-atom-thick layers of van der Waals materials, and also that these materials can exhibit fascinating and technologically useful properties. However, in order to apply them in the development of new devices, theoretical approaches using first-principles calculations as well as experimental investigations regarding their electronic and magnetic characteristics are very crucial. We are working to prepare an extensive database comprising lattice parameters, effective mass, dielectric constants,direct and indirect band gaps, fermi level, work function of possible exfoliable materials by systematic analysis and computation of experimental structures extracted from both the ICSD and the COD structural databases using QuantumATK and VASP code.

Keywords: Density Functional Theory, VASP code, QuantumATK

Written, reviewed, revised, proofed and published with