A5077092300- Graphene research and applications
- 2D Materials and Applications
- Boron and Carbon Nanomaterials Research
- Topological Materials and Phenomena
- Energetic Materials and Combustion
- Quantum and electron transport phenomena
- MXene and MAX Phase Materials
- Electronic and Structural Properties of Oxides
- Surface and Thin Film Phenomena
- High-pressure geophysics and materials
- Inorganic Fluorides and Related Compounds
- Solid-state spectroscopy and crystallography
- Superconductivity in MgB2 and Alloys
- Crystal Structures and Properties
- Thermal properties of materials
- ZnO doping and properties
- Transition Metal Oxide Nanomaterials
- Gas Dynamics and Kinetic Theory
- Advanced materials and composites
- Advancements in Battery Materials
- Organic and Molecular Conductors Research
- Advanced Thermoelectric Materials and Devices
- Fullerene Chemistry and Applications
- Thermal and Kinetic Analysis
- Machine Learning in Materials Science
Indian Institute of Technology Jodhpur
2022-2023
Pondicherry University
2023
University of Seoul
2020-2022
Sungkyunkwan University
2017-2020
University of Hyderabad
2012-2016
The structural and elastic properties of orthorhombic black phosphorus have been investigated using first-principles calculations based on density functional theory. parameters calculated the local approximation (LDA), generalized gradient (GGA), with several dispersion corrections to include van der Waals interactions. It is found that improve lattice over LDA GGA in comparison experimental results. reproduce well trends under pressure show interactions are most important for...
Currently 2D crystals are being studied intensively for use in future nanoelectronics, as conventional semiconductor devices face challenges high power consumption and short channel effects when scaled to the quantum limit. Toward this end, achieving barrier-free contact semiconductors has emerged a major roadblock. In contacts bulk metals, Fermi levels become pinned inside bandgap, deviating from ideal Schottky-Mott rule resulting significant suppression of carrier transport device. Here,...
We present a multiscale density functional theory (DFT) informed molecular dynamics and tight-binding approach to capture the interdependent atomic electronic structures of twisted bilayer graphene. calibrate flat band magic angle be at ${\ensuremath{\theta}}_{\mathrm{M}}=1.{08}^{\ensuremath{\circ}}$ by rescaling interlayer tunneling for different structure relaxation models as way resolve indeterminacy existing whose predicted angles vary widely between $0.{9}^{\ensuremath{\circ}}$...
First-principles calculations were carried out to study the phase stability and thermoelectric properties of naturally occurring marcasite FeS2 at ambient conditions as well under pressure. Two distinct density functional approaches used investigate these properties. The plane wave pseudopotential approach was structural, elastic, vibrational full potential linear augment method has been electronic structure From total energy calculations, it is clearly seen that stable conditions, undergoes...
We report a detailed theoretical study of the structural, vibrational, and optical properties solid nitromethane using first principles density functional calculations. The ground state were calculated plane wave pseudopotential code with either local approximation (LDA), generalized gradient (GGA), or correction to include van derWaals interactions. Our equilibrium lattice parameters volume dispersion are found be in reasonable agreement experimental results. Also, our calculations...
Local conductance behavior of various moiré lattices, superstructures, and Kagome-like are resolved down to sub–5 nm.
The effects of pressure on the structural and vibrational properties layered molecular crystal 1,1-diamino-2,2-dinitroethelene (FOX-7) are explored by first principles calculations. We observe significant changes in calculated with different corrections for treating van der Waals interactions to Density Functional Theory (DFT), as compared standard DFT functionals. In particular, ground state lattice parameters, volume bulk modulus obtained Grimme's scheme, found agree well experiments....
We have performed {\it ab initio} calculations for a series of energetic solids to explore their structural and electronic properties. To evaluate the ground state volume these molecular solids, different dispersion correction methods were accounted in DFT, namely Tkatchenko-Scheffler method (with without self-consistent screening), Grimme's (D2, D3(BJ)) vdW-DF method. Our results reveals that are essential understanding complex structures with van der Waals interactions hydrogen bonding....
In the present work, we report a detailed density functional theory calculation on polymorphic InVO4 phases by means of projector augmented wave method. The computed first-order structural phase transformation from orthorhombic (Cmcm) to monoclinic (P2/c) structure is found occur around 5.6 GPa along with large volume collapse 16.6%, which consistent previously reported experimental data. This also leads an increase in coordination number vanadium atom 4 6. equilibrium and high pressure...
Abstract Despite recent efforts for the development of transition‐metal‐dichalcogenide‐based high‐performance thin‐film transistors, device performance has not improved much, mainly because high contact resistance at interface between 2D semiconductor and metal electrode. Edge been proposed fabrication a high‐quality electrical contact; however, complete electronic properties have elucidated in detail. Using scanning tunneling microscopy/spectroscopy transmission electron microscopy...
We present a multi-scale density functional theory (DFT) informed molecular dynamics and tight-binding (TB) approach to capture the interdependent atomic electronic structures of twisted bilayer graphene. calibrate flat band magic angle be at $\theta_{\rm M} = 1.08^{\circ}$ by rescaling interlayer tunneling for different structure relaxation models as way resolve indeterminacy existing whose predicted angles vary widely between $0.9^\circ \sim 1.3^\circ$. The interatomic force fields are...
Abstract Alternating twist (AT) multilayer graphene systems are at the heart of recent research efforts on flat band superconductivity and therefore precise descriptions their atomic electronic structures desirable. We present structure AAʹAAʹ… stacked AT N -layer (t G) for <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" overflow="scroll"> <mml:mi>N</mml:mi> <mml:mo>=</mml:mo> </mml:math> 3-10, 20 layers bulk graphite where is relaxed using a molecular dynamics simulation code. The...
In the present work we have focused our attention towards complete description of structural properties energetic solids, namely inorganic azides, secondary explosives and oxidizers through density functional theory-based calculations. We find large deviations in parameters calculated with standard exchange-correlation such as local approximation generalized gradient (GGA). On other hand, dispersioncorrected (GGA + G06) describes crystal structure solids good accuracy. This leads to fact...
We develop an accurate interlayer pairwise potential derived from the ab initio calculations and investigate thermal transport of silicene bilayers within framework equilibrium molecular dynamics simulations. The electronic properties are found to be sensitive temperature with opening band gap in $\mathrm{\ensuremath{\Gamma}}\ensuremath{\rightarrow}M$ direction. calculated phonon conductivity bilayer is surprisingly higher than that monolayer silicene, contrary trends reported for other...
We report a detailed theoretical study of structural and elastic properties solid nitromethane using first principles density functional calculations. The ground state were computed the plane wave pseudopotential method within local approximation (LDA), generalized gradient (GGA) also with dispersion corrections to account for van der Waals (vdW) interactions. calculated lattice parameter equilibrium volume are found improve over LDA, GGA in comparison experimental results. predict constants...
We investigated the charge transport and photoresponse characteristics of a hybrid structure comprising physically oxidized graphene Rhodamine-based organic dye molecules. The oxidation surface was deterministically controlled by varying UV/ozone exposure time. then modified with molecules using simple dip-coating method. electrical conductance resulting films were systematically Raman spectroscopy environment-dependent measurements. oxygen-containing groups generated dramatically enhanced...