Research Areas

Lattice Dynamics

Density functional perturbation theory and finite difference approach to study zone center phonons in pyrochlore and delafossite oxides. Understanding and reassignment of zone center phonons
Key suggestions and correction to experimental observations are provided.
Fortran program was developed to explore the Infra-red modes contribution to dielectric constant along with IR intensity calculations.
Accurate pseudo-potential creations for the rare-earth elements [not an easy task]

Key Publications

Thermal Transport

Thermoelectric response of 2D materials using the Boltzmann transport equation for electrons and phonons.
Thermal properties of bulk and 2D materials, such as transition metal dichalcogenides, graphene, C3N, oxides, and tellurene are explored
Decoding implementation details of the underlying theory of lattice thermal transport
Implementation of the boundary scattering term in the phonon relaxation time using Fortran

Defects

Nanowires with defects to modulate the electrical properties
Computation of defect transition level for different diameters of nanowires
Effect of nanowire diameter on the ability of nanowire to conduct easily based on the defect transition levels
Hydrogen doping of rutile and monoclinic nanowires

Electrochemical energy storage

Bis(diimino)copper framework can show eM = 3.5 with cation/anion co-redox mechanism together with a dual-ion mechanism
Multielectron-transfer due to the tunable π-d conjugated electronic structure
DFT and XANES based calculations coupled with experiment

Heterogeneous Catalysis

Dehydrogenation in heterogeneous catalysis

Boron nitride for enhanced oxidative dehydrogenation of ethylbenzene
key descriptors for understanding the C-H activation in light alkanes ranging from ethane, propane, butane, isobutane, and ethylbenzene
DFT calculations and experiment to design the activation centres for catalytic oxidative dehydrogeneation of alkanes
B-O-B and B-O-O-B sites are crucial for the dehydrogenation reaction to proceed

Homogeneous Catalysis: Organometallics

Induction of chirality in the homogeneous chemical reactions
Exploration of potential chemical reaction routes to find and most feasible reaction path
Understanding of reaction mechanisms and developing guidelines for the existing reactions as well as new reactions
Organometallics
Use of EStA to post-process and speed up the analysis of reaction data

Machine Learning:

Database generation for 2D materials using EStA package
Searching trends in electronic band gaps in database of 2D materials
Automatic generation of input files along with processing of output files using EStA