27 citations · 46 across the 4 of their papers we have counts for
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Two dimensional transition metal dichalcogenide based bilayer heterojunctions for efficient solar cells and photocatalytic applications
Khushboo Dange, Rachana Yogi, Alok Shukla
This work presents a first-principles study of the optoelectronic properties of vertically-stacked bilayer heterostructures composed of 2D transition-metal dichalcogenides (TMDs).…
First-Principles Study of Penta-CN2 Quantum Dots for Efficient Hydrogen Evolution Reaction
Rupali Jindal, Rachana Yogi, Alok Shukla
The objective of our research is to investigate the electrocatalytic properties of novel metal-free quantum dots (QDs) composed of the recently discovered 2D material penta-CN2, wi…
Engineering the electronic, magnetic, and optical properties of GaP monolayer by substitutional doping: a first-principles study
Khushboo Dange, Rachana Yogi, Alok Shukla
In this paper we present a thorough first-principles based density functional theory study of the structural stability, electronic, magnetic, and optical properties of pristine and…
First-principles predictions of tunable half metallicity in zigzag GaN nanoribbons with possible applications in CO detection and spintronics
Rachana Yogi, Kamal K. Jha, Alok Shukla +1
Based on systematic first-principles density-functional theory (DFT) simulations, we predict that the zigzag GaN nanoribbons (ZGaNNR) can be used both as highly efficient CO detect…