114 citations · 2.6k across the 115 of their papers we have counts for
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Influence of Defects on the Valley Polarization Properties of Monolayer MoS Grown by Chemical Vapor Deposition
Faiha Mujeeb, Poulab Chakrabarti, Vikram Mahamiya +2
Here, the underlying mechanisms behind valley de-polarization is investigated in chemical vapor deposited 1L-MoS. Temperature dependent polarization resolved photoluminescenc…
Remarkable enhancement in catechol sensing by the decoration of selective transition metals in biphenylene sheet: A systematic first-principles study
Vikram Mahamiya, Juhee Dewangan, Alok Shukla +1
Motivated by the recent successful synthesis of biphenylene structure [Science 372, (2021), 852], we have explored the sensing properties of this material towards the catechol biom…
Influence of compressive strain on the hydrogen storage capabilities of graphene: A density functional theory study
Vikram Mahamiya, Alok Shukla, Nandini Garg +1
Pristine graphene is not suitable for hydrogen storage at ambient conditions since it binds the hydrogen molecules only by van der Waals interactions. However, the adsorption energ…
Effect of Pressure on Electrical and optical Properties of Metal Doped TiO
Shashi Pandey, Alok Shukla, Anurag Tripathi
A comparative study of the electrical and optical properties has been done on 3d-doped TiO. TiMO (M= Sc, V, Cr, Mn, Fe, Co, Ni, Cu, Zn) powder and its correspon…
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…
A hybrid classical-quantum algorithm for digital image processing
Alok Shukla, Prakash Vedula
A hybrid classical-quantum approach for evaluation of multi-dimensional Walsh-Hadamard transforms and its applications to quantum image processing are proposed. In this approach, m…
Anomalous electrochemical capacitance in Mott insulator titanium sesquioxide
Sumana Kumar, Sukanta Nandi, Vikash Mishra +2
Electrochemical capacitors with pure electric double layer capacitance are so far largely been limited to carbon materials only. Conventional metal oxides with Faradaic pseudocapac…
Graphene Quantum Dot with Divacancy and Topological Defects: A Novel Material for Promoting Prompt and Delayed Fluorescence of Tunable Wavelengths
Tushima Basak, Tista Basak, Alok Shukla
This work demonstrates the unique approach of introducing divacancy imperfections in topological Stone-Wales type defected graphene quantum dots for harvesting both singlet and tri…
Density Functional Theory Study of the Hydrogen Evolution Reaction in Haeckelite Boron Nitride Quantum Dots
Rupali Jindal, Vaishali Sharma, Alok Shukla
To satisfy rising energy needs and to handle the forthcoming worldwide climate transformation, major research attention has been drawn to environmentally friendly, renewable, and a…
An Ab-initio study of the Y decorated 2D holey graphyne for hydrogen storage application
Mukesh Singh, Alok Shukla, Brahmananda Charkraborty
Expanding pollution and rapid consumption of natural reservoirs (gas, oil, and coal) led humankind to explore alternative energy fuels like hydrogen fuel. Solid-state hydrogen stor…
Prediction of a Novel 2D Porous Boron Nitride Material with Excellent Electronic, Optical and Catalytic Properties
Vikram Mahamiya, Alok Shukla, Brahmananda Chakraborty
Holey graphyne (HGY) is a recently synthesized two-dimensional semiconducting allotrope of carbon composed of a regular pattern of six and eight-vertex carbon rings. In this study,…
Role of Functionalized Graphene Quantum Dots in Hydrogen Evolution Reaction: A Density Functional Theory Study
Vaishali Sharma, Basant Roondhe, Sumit Saxena +1
Density functional theory (DFT) can be quite advantageous in advancing the field of catalysis because of the microscopic insights it provides, and thus can guide experimental searc…
Ultrahigh reversible hydrogen storage in K and Ca decorated 4-6-8 biphenylene sheet
Vikram Mahamiya, Alok Shukla, Brahmananda Chakraborty
By applying density functional theory (DFT) and ab-initio molecular dynamics (AIMD) simulations, we predict the ultrahigh hydrogen storage capacity of K and Ca decorated single-lay…
High-capacity reversible hydrogen storage in scandium decorated holey graphyne: Theoretical perspectives
Vikram Mahamiya, Alok Shukla, Nandini Garg +1
We have investigated the hydrogen storage capabilities of scandium decorated holey graphyne, a recently synthesized carbon allotrope, by applying density functional theory and mole…