35 citations · 37 across the 3 of their papers we have counts for
3 papers
cond-mat.mtrl-sci2021
Electronic and mechanical properties of Nitrogen doped (6,1) single walled carbon nanotube (SWCNT)from first-principles DFT and Molecular Dynamics approach
Y. T. Singh, P. K. Patra, D. P. Rai
In this paper, we have analysed the electronic and mechanical properties of Nitrogen(N) doped (6,1) SWCNTs based on first-principles and Molecular dynamic (MD) simulation. A schema…
physics.chem-ph2021★ 2 cited
Enhanced H storage capacity of the bilayer hexagonal Boron Nitride(h-BN) incorporating Van der Waals interaction under applied external electric field
B. Bhettri, P. K. Patra, D. P. Rai
Lightweight 2D materials due to its large surface area are being studied for its hydrogen storage applications. The characteristics of hydrogen adsorption on the electric field-ind…
cond-mat.mtrl-sci2020★ 35 cited
Induced Ferromagnetism in bilayer Hexagonal Boron Nitride (h-BN) on vacancy defects at B and N sites
B. Chettri, P. K. Patra, Tuan V. Vu +6
We investigated the electronic and optical properties of bilayer AB stacked Boron and Nitrogen vacancies in hexagonal Boron Nitride (h-BN) using density functional theory (DFT). Th…