Computational materials science spanning DFT, TDDFT, ferroelectric materials, III-V semiconductors, and neuromorphic computing — from first-principles calculations to device-level simulation.
First-principles calculations using DFT for studying III-V semiconductors, structural, thermodynamic, and optoelectronic property predictions using VASP, ABINIT, and Quantum Espresso.
Ab initio techniques for excited-state dynamics, photo-induced phenomena, and optical property calculations of materials using OCTOPUS and GPAW.
Mathematical modeling of optoelectronic properties of III-V semiconductors using multi-band k.p perturbation theory for quantum wells and heterostructures.
Growth, characterization, and theoretical investigation of III-V quantum wells, quantum dots, and nanostructures for optoelectronic devices and infrared photodetectors.
Design and simulation of long-wavelength infrared (LWIR) photodetectors using InAs, InSb, and Bismuth-based alloys for aerospace and defense applications.
Study of ferroelectric perovskites (PZTS, BNT) for shape memory applications and molecular optoelectronics substrates using DFT and effective Hamiltonian approaches.
Development of computational toolkit for molecular quantum electronics and neuromorphic computing simulation using ferroelectric materials and hybrid organic-inorganic devices.
Theoretical investigation of superconducting qubits for quantum computing applications using DFT and quantum transport methods.
Duration: January 2025 - January 2027
Position: Marie Sklodowska-Curie COFUND Fellow (P4F)
Supervisor: Ing. Prokop Hapala, Ph.D.
Institution: Institute of Physics, Czech Academy of Sciences, Prague
Focus: Exploring hybrid organic-inorganic devices that harness ferroelectric perovskites and molecular switches to advance quantum electronics and neuromorphic computing applications. Developing computational toolkit for molecular quantum electronics simulation using DFT, TDDFT, and GridFF methods.
Institution: Indian Institute of Technology (IIT) Delhi
Supervisor: Dr. Brajesh Kumar Mani
Focus: Theoretical development of first-principles-based effective Hamiltonian framework to investigate ferroelectric materials at finite temperatures. Molecular dynamics and Monte Carlo simulations, backed by DFT calculations, to capture phase switching, mode transitions, transition temperatures, and shape-recovery mechanisms.
Institution: Indian Institute of Technology (IIT) Delhi
Supervisor: Dr. Brajesh Kumar Mani, and Prof. Ratnamala Chatterjee
Focus: Theoretical and experimental development of doped PZTS and BNT perovskite materials for shape memory applications in aerospace. Understanding phase-switching behavior, defect formation, and shape recovery using effective Hamiltonian approaches and first-principles DFT calculations.
Institution: IISER Bhopal
Supervisor: Dr. Varadharajan Srinivasan
Focus: Development of comprehensive toolkit (LITESOPH) for computer simulations of photo-induced phenomena combining TDDFT and open quantum systems approaches. Target applications include solar energy conversion, optoelectronic materials, and photochemistry research.
Institution: PDPM IIITDM Jabalpur (Ph.D. Research)
Supervisor: Dr. Dip Prakash Samajdar
Focus: Theoretical investigation of optoelectronic properties of III-V semiconductor alloys and quantum confined structures for infrared photodetector applications. Multi-band k.p perturbation theory and DFT to study band structure, optical properties, and device performance of InAs, InSb, and Bismuth-based alloys.
Institution: PDPM IIITDM Jabalpur (Senior Research Fellow)
Supervisor: Dr. Dip Prakash Samajdar
Focus: Design and simulation of III-V nanostructures (nano-rod, nano-cone, truncated-pyramidal geometries) based hybrid solar cells using COMSOL Multiphysics. Analytical modeling and optimization for enhanced light absorption and charge collection efficiency.
Institution: NIT Arunachal Pradesh (M.Tech Research)
Supervisor: Dr. T. D. Das
Focus: Theoretical investigation of III-V dilute nitride, bismuth and antimonide alloys using multi-band k.p Hamiltonian. Understanding electronic band structure and optoelectronic properties for next-generation devices.
Institution: University of Calcutta (M.Sc Research)
Supervisor: Dr. Bratati Mukhuopadhyay
Focus: Theoretical investigation of strain-balanced GezSn1-z-SixGeySn1-x-y multiple quantum well laser structures for silicon-compatible laser applications.
Advanced computational toolkit for molecular dynamics and electronic structure calculations. Collaborative project focusing on efficient atomistic simulations and force-field methods including GridFF.
View RepositoryProbe-Particle Model — simple and efficient simulation software for high-resolution atomic force microscopy (HR-AFM) and other scanning probe microscopy (SPM) techniques with sub-molecular resolution.
View RepositoryLayer Integrated Toolkit and Engine for Simulations of Photoexcited Holes — comprehensive toolkit for computational spectroscopy and excited-state dynamics using TDDFT with OCTOPUS and GPAW.
View Repository35+ peer-reviewed publications including 20 journal articles, 7 book chapters, and 8 conference papers in computational materials science.
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2018 - 2022
PDPM Indian Institute of Information Technology, Design and Manufacturing (IIITDM) Jabalpur
Thesis: Theoretical Investigation of Optoelectronic Properties of III-V Alloys and Quantum Confined Structures for Infrared Applications using DFT and k.p methods
2015 - 2017
National Institute of Technology (NIT) Arunachal Pradesh
Focus: III-V dilute nitride and bismuth alloys for semiconductor devices
2011 - 2013
West Bengal State University
Research: Strain-balanced Ge-Sn quantum well lasers
2008 - 2011
West Bengal State University