141 citations · 244 across the 13 of their papers we have counts for
13 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…
Enhanced UV Photodetector Efficiency with a ZnO/GaO Heterojunction
Shashi Pandey, Swaroop Ganguly, Alok Shukla +1
Heterostructures comprising uncoated ZnO and coated with thin layers of GaO were produced using spin-coating and subsequent hydrothermal processing. X-ray diffraction exami…
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).…
Characterization of Silicon Carbide Biphenylene Network through G0W0-BSE Calculations
Arushi Singh, Vikram Mahamiya, Alok Shukla
Two-dimensional silicon carbide stands out among 2D materials, primarily due to its notable band gap, unlike its carbon-based counterparts. However, the binary nature and non-layer…
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…
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…
DFT and Model Hamiltonian Study of Optoelectronic Properties of Some Low-Symmetry Graphene Quantum Dots
Samayita Das, Alok Shukla
We have studied the electronic and optical properties of three low-symmetry graphene quantum dots (GQDs), with the point-group symmetries , and . For the calculatio…
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…
Defect-driven tunable electronic and optical properties of two-dimensional silicon carbide
Arushi Singh, Vikram Mahamiya, Alok Shukla
Recently, an atomic-scale two-dimensional silicon carbide monolayer has been synthesized {[}Polley \emph{et al., }Phys. Rev. Lett. \textbf{130},076203 (2023){]} which opens up new…
A first-principles study of the electronic, vibrational, and optical properties of planar SiC quantum dots
Rupali Jindal, Vaishali Roondhe, Alok Shukla
With the reported synthesis of a fully planar 2D silicon carbide (SiC) allotrope, the possibilities of its technological applications are enormous. Recently, several authors have c…
Distinct contiguous versus separated triplet-pair multiexcitons in an intramolecular singlet fission chromophore
R. Chesler, P. Bhattacharyya, A. Shukla +1
We show from many-body quantum mechanical calculations that there occur structurally distinct triplet-pair eigenstates in the intramolecular singlet fission (iSF) compound pentacen…
Ultrafast optical nonlinearity in quasi-one-dimensional Mott-insulator
T. Ogasawara, M. Ashida, N. Motoyama +7
We report strong instantaneous photoinduced absorption (PA) in the quasi-one-dimensional Mott insulator in the IR spectral region. The observed PA is to an even-p…