35 citations · 68 across the 10 of their papers we have counts for
10 papers
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…
Optoelectronic and Electronic properties of cubic bulk and 001 surface of CsPbBr3
H. Joshi, R. K. Thapa, Lalrinthara Pachuau +2
First Principles calculations are performed on the cubic bulk and its (001) surface of CsPbBr3 to reveal its electronic and optoelectronic properties. Various calculation schemes l…
Carbon and Boron Nitride nanostructures for Hydrogen storage applications through a theoretical perspective
Y. T. Singh, B. Chettri, A. Banik +2
The recent progress in the field of hydrogen storage in carbon and boron nitride nanostructures has been summarized. Carbon and boron nitride nanostructures are considered advantag…
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…
DFT study of rare earth (Tm, Yb, Ce) doped ZnO: structural, optoelectronic and electrical properties
M. Khuili, N. Fazouan, H. Abou El Makarim +3
A comparative study of wurtzite ZnO doped by rare earth elements (Tm, Yb, Ce) have been investigated using density functional theory (DFT) based on the full-potential linearized au…
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…