A5081310871- Graphene research and applications
- Advanced Chemical Physics Studies
- Boron and Carbon Nanomaterials Research
- 2D Materials and Applications
- Particle physics theoretical and experimental studies
- Fullerene Chemistry and Applications
- Carbon Nanotubes in Composites
- Molecular Junctions and Nanostructures
- Chalcogenide Semiconductor Thin Films
- Spectroscopy and Quantum Chemical Studies
- Quantum Dots Synthesis And Properties
- Advancements in Battery Materials
- Free Radicals and Antioxidants
- Nonlinear Optical Materials Research
- Gas Sensing Nanomaterials and Sensors
- Chemical Reaction Mechanisms
- Neutrino Physics Research
- Cosmology and Gravitation Theories
- Photochemistry and Electron Transfer Studies
- Dark Matter and Cosmic Phenomena
- Semiconductor materials and interfaces
- Advanced Physical and Chemical Molecular Interactions
- Quantum, superfluid, helium dynamics
- Synthesis and Properties of Aromatic Compounds
- Organic Chemistry Cycloaddition Reactions
Assam University
2016-2025
Tripura University
2017-2024
Silchar Medical College and Hospital
2015-2021
Indian Institute of Technology Kharagpur
2005-2021
Indian Institute of Technology Bhilai
2018
Laboratoire de Physique Corpusculaire
2018
Institut National de Physique Nucléaire et de Physique des Particules
2018
Centre National de la Recherche Scientifique
2010-2018
Siksha O Anusandhan University
2018
Oak Ridge National Laboratory
2015
A generalized concept of philicity is introduced through a resolution identity, encompassing electrophilic, nucleophilic, and radial reactions. Locally, particular molecular site may be more prone to electrophilic attack or another nucleophilic attack, but the overall whole molecule remains conserved. Local by far most powerful reactivity selectivity when compared global electrophilicity index, Fukui function, local softness, softness because it contains information about almost all known...
Designing a material with novel sensing properties under extreme working conditions has remained challenging task. Here, we report facile two-step approach to develop MoS2/MoO3 composite enhanced surface properties. When used as gas sensor at 25 °C, it displayed superior properties, selectivity, and stable response toward ammonia against various reducing oxidizing gases highly humid (relative humidity ≈ 95%). The exhibited relative of ≈55% (15% for 1 ppm) 50 ppm NH3 smaller τres. recovery...
This article demonstrates the use of a p-MoS2/n-WO3 heterojunctions based ultra sensitive and selective chemiresistive ammonia sensor that operates at 200◦ C. Surprisingly, composite exhibited significant enhancement in sensing as compared to MoS2 (p-type) WO3 (n-type) counterparts. The device also displayed excellent response-recovery features over wider range concentration together with superior nature toward acetone, ethanol, methanol, isopropanol, formaldehyde, benzene, hydrogen sulfide....
The electronic, magnetic, and optical properties of boron- nitrogen-doped graphyne have been investigated with various doping positions concentrations boron nitrogen atoms. We explored how the presence a single dopant atom changes conductivity doped from semiconducting to metallic one. at chain site introduces spin polarization which is in ferromagnetic (FM) ground state for minimal concentration antiferromagnetic (AFM) an increasing number atoms unit cell. examined origin increases...
We report a highly sensitive and selective ammonia (NH3) gas sensor made from liquid exfoliated MoSe2 nanosheets. The powder obtained after exfoliation was used to make two-terminal on quartz substrate with predeposited silver contacts. device so obtained, exhibited excellent sensitivity (5.5%) at an concentration down 1 ppm, fast response recovery time of 15 135 s, respectively, better reproducibility, impressive selectivity against various gases room temperature. Moreover, density...
This report aims to explore the possibility of using graphyne derivatives as UV‐light protector. Boron (B) and nitrogen (N) atoms are systematically substituted into structures, we find that BN‐substituted analogs exhibit distinct characteristics compared with their parent two‐dimensional structure. Due presence BN at different sites, optical band gap is tuned from infrared UV via visible region depending on substitution sites. These findings will lead way utilize these doped structures in...
Using density functional theory calculations, we have analyzed nonlinear optical properties of a series T-graphene quantum dots differing in their shape and size. Electronic polarizability first-order second-order hyperpolarizability these systems are investigated shed light on stability electronic properties. Negative cohesive energy shows that they energetically stable. The effect size incident frequency responses comprehensively discussed. Most the exhibit strong NLO response, it is...
In this work, using density functional theory, a twin-graphene-based anode material is investigated for the use in rechargeable ion batteries with sodium as intercalating ion. The pristine twin-graphene structure yielded two best adsorption sites of its surface where Na atoms are adsorbed layer-wise fashion. We report theoretical capacitance 496.2 mAh/g Na-adsorbed twin-graphene, which significantly higher than those many other carbon allotropies. From NEB calculations, low diffusion barrier...
The violation of Baryon Number, $\mathcal{B}$, is an essential ingredient for the preferential creation matter over antimatter needed to account observed baryon asymmetry in universe. However, such a process has yet be experimentally observed. HIBEAM/NNBAR %experiment program proposed two-stage experiment at European Spallation Source (ESS) search number violation. will include high-sensitivity searches processes that violate by one or two units: free neutron-antineutron oscillation...
Recently, we have predicted a two-dimensional (2D) material named pentagraphyne (PG-yne); due to its intriguing properties, it is proposed for wide range of applications. In this work, explored the potentiality PG-yne as an anode Li/Na ion batteries using density functional theory. Its differential adsorption energy suggests that maximal eight ions can be accommodated over surface. We obtained high theoretical capacitance 680 mAh g–1 adsorbed on PG-yne. The reported in lithium-ion (LIBs)...
First principle calculations with generalized gradient approximation were carried out to analyse the electronic and optical properties of armchair zigzag graphyne nanotubes (GNTs). The possible application these NTs in optoelectronic devices was also investigated. GNTs doped boron (B) nitrogen (N) atoms resulting band gap tuning studied respect B/N substitution site increasing diameter NTs. basis this variation examined using partial density states crystal orbital Hamilton population...
The present study emphasizes on structural, opto-electronic, vibrational, and nonlinear properties, at the electronic structure level, 4-fluoro-4-hydoxybenzophenone molecule using first principles calculation. Detailed vibrational assignments of wavenumbers are carried out basis potential energy distribution a good agreement between reported calculated has been observed. Furthermore, molecular electrostatic surface predicts reactive site molecule. From time dependent density functional...
Herein, we have proposed a novel two-dimensional (2D) carbon allotrope, namely pentagraphyne (PG-yne), which is energetically favourable than other graphyne members, including experimentally synthesized and graphdiyne monolayer.
Volatile organic sulfur compounds (VOSCs) serve not only as biomarkers for dental diseases such halitosis but also a tracer monitoring air quality. Room-temperature selective detection and superior sensitivity against VOSCs at sub-ppm level has remained challenging task. Here, we propose heterostructure-based design using MoSe2/SnO2 composite achieving sensitive of ethyl mercaptan room temperature. The was synthesized via facile two-step method. A composite-based device shown down to 1 ppm...
As a typical volatile organic compound (VOC), N,N-dimethylformamide (DMF) is popular solvent and tracer for environmental air quality monitoring. Highly selective detection with low electrical noise, quick response/recovery times, superior sensitivity at room temperature against VOCs, especially the parts per billion (ppb) level, continues to be significant challenge in gas-sensing applications. To address issue, herein we demonstrate an MoSe2/multiwalled carbon nanotube composite based...
Abstract Using density functional theory, we have investigated the usage of twin graphene as an anode material for potassium‐ion batteries (KIBs). Twin demonstrates excellent structural and cycling stability, with minimal changes in lattice parameters negative cohesive energy during K charge/discharge cycles. Notably, host (twin graphene) offers multiple stable adsorption sites potassium ions. We even observed that pristine graphene, which is a semiconductor, consequently becomes metallic...
Two-dimensional van der Waals heterostructures (vdW-HSs) have emerged as a promising method for designing high-performance nanoscale optoelectronic devices such solar cells. Herein, we propose the vdW-HS BAs/MoSi2P4 within context of density functional theory (DFT). The results demonstrate that heterostructure showcases direct band gap and exhibits notable type II alignment feature enables efficient charge separation photoinduced electron–hole pairs. optical absorption intensity individual...