27 citations · 43 across the 6 of their papers we have counts for
6 papers
Strain-Engineered s-CN Monolayer for Efficient Water Splitting: A first-principles study
Khushboo Dange, Alok Shukla
Photocatalytic water splitting offers a sustainable route for solar-to-hydrogen energy conversion, yet identifying stable, metal-free semiconductors with suitable electronic, optic…
Electric-field induced half-metallicity in a two-dimensional ferromagnetic Janus VSSe bilayer
Khushboo Dange, Shivprasad S. Shastri, Alok Shukla
Two-dimensional (2D) half-metals with intrinsic ferromagnetism hold great potential for applications in spintronics. In this study, we aim to expand the known space of such 2D ferr…
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).…
Enhanced hydrogen evolution reaction activity of nitrogen deficient quantum dot
Khushboo Dange, Vaishali Roondhe, Alok Shukla
The present study investigates the catalytic performance of a quantum dot aimed at enhancing electrochemical water splitting, using the first-principles density fun…
Tuning the electronic and optical properties of hg-CN, quantum dots with edge-functionalization: A computational perspective
Khushboo Dange, Vaishali Roondhe, Alok Shukla
In this work, we have systematically investigated the structural, electronic, vibrational and optical properties of the edge-functionalized hg-C3N4 quantum dots with the aim of exp…
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…