114 citations · 573 across the 13 of their papers we have counts for
13 papers
Mechanical Force-Driven Charge Redistribution for Hydrogen Release at Ambient Conditions in Transition Metal-Intercalated Bilayer Graphene
Jongdeok Kim, Vikram Mahamiya, Massimiliano Di Ventra +1
Transition-metal (TM) atom-functionalized nanomaterials are promising candidates for hydrogen storage due to their ability to adsorb multiple hydrogen molecules through Kubas inter…
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…
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…
Potential reversible hydrogen storage in Li-decorated carbon allotrope PAI-Graphene: A first-principles study
Vikram Mahamiya, Alok Shukla, Brahmananda Chakraborty
Two-dimensional porous carbon nanomaterials are proven to be promising hydrogen storage substrates as they possess high surface area, large number of active sites, low molecular ma…
Benchmarking Gaussian Basis Sets in Quantum-Chemical Calculations of Photoabsorption Spectra of Light Atomic Clusters
Vikram Mahamiya, Pritam Bhattacharyya, Alok Shukla
The choice of Gaussian basis functions for computing the ground-state properties of molecules, and clusters, employing wave-function-based electron-correlated approaches, is a well…
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…
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,…
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…
Exploring yttrium doped C fullerene as a high-capacity reversible hydrogen storage material: DFT investigations
Vikram Mahamiya, Alok Shukla, Brahmananda Chakraborty
By employing the state-of-the-art density functional theory, we report the hydrogen storage capability of yttrium decorated C fullerene. Single Y atom attached on C f…
Scandium decorated C fullerene as high capacity reversible hydrogen storage material: Insights from density functional theory simulations
Vikram Mahamiya, Alok Shukla, Brahmananda Chakraborty
Using first-principles density functional theory simulations, we have observed that the scandium decorated C fullerene can adsorb up to six hydrogen molecules with an averag…