114 citations · 692 across the 20 of their papers we have counts for
20 papers
Anomalous behavior of native point defects in C2-ordered antiferromagnet -MnO
Archana Sharma, Brahmananda Chakraborty
-MnO is an emerging material for electronic, optoelectronic, and energy applications, owing to its structural flexibility and defect-driven functionality. During synthesis o…
Computational Insights into Defect Induced Modulation in Electronic Properties of 2D Nitride Monolayers
Shreya G. Sarkar, Kuneh Parag Shah, Brahmananda Chakraborty
Two-dimensional (2D) nitride materials such as hexagonal boron nitride (h-BN), graphitic carbon nitride (g-CN), and beryllonitrene (BeN) have emerged as promising candi…
Biphenylene Nanoribbon as Promising Electrocatalyst for Hydrogen Evolution
Radha N Somaiya, Zicong Marvin Wong, Brahmananda Chakraborty +2
Designing efficient, metal free, and in-expensive catalyst for electrochemical hydrogen evolution reaction (HER) is crucial for large scale clean and green energy production. Recen…
High Capacity Hydrogen Storage on Zirconium decorated γ-graphyne: A systematic first-principles study
Mukesh Singh, Alok Shukla, Brahmananda Chakraborty
In this work, we investigate the hydrogen-storage properties of Zr-decorated -graphyne monolayer employing Density Functional Theory (DFT) for green energy storage. We predict t…
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…
Improving Hydrogen evolution catalytic activity of 2D carbon allotrope Biphenylene with B, N, P doping: Density Functional Theory Investigations
Mukesh Singh, Alok Shukla, Brahmananda Charkraborty
Using a first principles approach, we studied the hydrogen evolution reaction activity of newly synthesized biphenylene and B, N, P decorated biphenylene sheet. hydrogen evolution…
Enhancing the ultrafast third order nonlinear optical response by charge transfer in VSe2-reduced graphene oxide hybrid
Vinod Kumar, Afreen, K. A. Sree Raj +4
Nonlinear optical phenomena play a critical role in understanding microscopic light-matter interactions and have far-reaching applications across various fields, such as biosensing…
Highly Efficient Hydrogen Storage of Sc Decorated Biphenylene Monolayer near Ambient-temperature: An Ab-initio Simulation
Mukesh Singh, Alok Shukla, Brahmananda Chakraborty
The energy demands for the growing development of society need to be catered with alternative and green fuels like hydrogen energy for a lasting and sustainable culture. One essent…
Room Temperature d Ferromagnetism in Carbon Doped LaH: Insights From Density Functional Theory Simulations
Poonam Sharma, Alok Shukla, Brahmananda Chakraborty
Employing the state-of-the-art Density Functional Theory with both GGA and hybrid HSE06 functional along with the incorporation of spin-orbit coupling, we have engineered stable ro…
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…
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,…
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…
Unexpected persistence of cis-bridged chains in compressed AuF3
Dominik Kurzydłowski, Serhiy Kobyakov, Zoran Mazej +3
Raman scattering measurements indicate that cis-bridged chains are retained in AuF3 even at a compression of 45 GPa - in contrast to meta-GGA calculations suggesting that structure…
A first-principles investigation of Topological Phase Transition in face-centred cubic LiMgBi
Raghottam M Sattigeri, Sharad Babu Pillai, Prafulla K Jha +1
Topological Insulators (TI) exhibit robust spin-locked dissipationless Fermion transport along the surface states. In the current study, we use \textit{first-principles} calculatio…
Vibrational Spectra of Pb2Bi2Te3, PbBi2Te4 and PbBi4Te7 Topological Insulators: Temperature Dependent Raman and Theoretical Insight from DFT Simulations
Priyanath Mal, Ganesh Bera, G. R. Turpu +5
We present temperature dependent frequency shift and line broadening of phonon modes by insertion of atomic layers of Pb and PbTe in the prototype 3D topological insulator Bi2Te3,…