114 citations · 2.6k across the 115 of their papers we have counts for
8 papers · 1 filter
Elucidating the Influence of Native Defects on Electrical and Optical Properties in Semiconducting Oxides: An Experimental and Theoretical Investigation
Shashi Pandey, Alok Shukla, Anurag Tripathi
Defect engineering using self-doping or creating vacancies in polycrystalline oxide based materials has profound influence on optical absorption, UV photo detection, and electrical…
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…
A hybrid classical-quantum algorithm for solution of nonlinear ordinary differential equations
Alok Shukla, Prakash Vedula
A hybrid classical-quantum approach for the solution of nonlinear ordinary differential equations using Walsh-Hadamard basis functions is proposed. Central to this hybrid approach…
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…
Why does BH-icosahedron need two electrons to be stable: A first-principles electron-correlated investigation of BH (6,12) clusters
Pritam Bhattacharyya, Ihsan Boustani, Alok Shukla
In this work, we present large-scale electron-correlated computations on various conformers of BH and BH clusters, to understand the reasons behind the h…
Graphene quantum dots with Stone-Wales defect as a topologically tunable platform for visible-light harvesting
Tista Basak, Tushima Basak, Alok Shukla
In this work, we report for the first time the crucial role of topological anomalies like Stone-Wales (SW) type bond rotations in tuning the optical properties of graphene quantum…
Molecular Switching Operation in Gate Constricted Interface of MoS and hBN Heterostructure
Rahul Tripathi, Pritam Bhattacharyya, Sukanta Nandi +2
Combined diverse two-dimensional (2D) materials for semiconductor interfaces are attractive for electrically controllable carrier confinement to enable excellent electrostatic cont…
Role of Defect Induced Interfacial States in Molecular Sensing: Ultrahigh- Sensitive Region for Molecular Interaction
Rahul Tripathi, Pritam Bhattacharyya, Alok Shukla +1
The defect induced interfacial states are created in an atomically thin two-dimensional molybdenum disulfide channel by underlying a narrow pattern of a graphene layer in a field e…