Indranil Mal
Marie Sklodowska-Curie COFUND Fellow (P4F)
Computational Materials Scientist
Institute of Physics, Czech Academy of Sciences, Prague
Marie Sklodowska-Curie COFUND Fellow (P4F)
Computational Materials Scientist
Institute of Physics, Czech Academy of Sciences, Prague
I am a Marie Sklodowska-Curie COFUND Fellow at the Institute of Physics, Czech Academy of Sciences (FZU) in Prague, working in the Department of Condensed Matter Theory. My research focuses on computational materials science with expertise in Density Functional Theory (DFT), Time-Dependent DFT (TDDFT), and ferroelectric materials for quantum electronics and neuromorphic computing applications.
I completed my Ph.D. in Electronics and Communication Engineering from PDPM IIITDM Jabalpur (2022), where I investigated the theoretical aspects of optoelectronic properties of III-V semiconductor alloys and quantum confined structures for infrared applications. My research combines first-principles calculations with advanced computational methods including VASP, ABINIT, GPAW, and multi-band k.p perturbation theory to explore novel materials for next-generation optoelectronic devices.
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: This research focuses on the theoretical development of first-principles–based effective Hamiltonian framework to investigate ferroelectric materials at finite temperatures. Molecular dynamics and Monte Carlo simulations, backed by Density Functional Theory (DFT) calculations, are used to capture essential physical behavior, including 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 (Lead Zirconate Titanate Stannate) and BNT (Bismuth Sodium Titanate) perovskite materials for shape memory applications in aerospace. Understanding phase-switching behavior, defect formation, and shape recovery processes using effective Hamiltonian approaches and first-principles DFT calculations.
Institution: Indian Institute of Science Education and Research (IISER) Bhopal
Supervisor: Dr. Varadharajan Srinivasan
Focus: Development of comprehensive toolkit (LITESOPH) for computer simulations of photo-induced phenomena combining Time-Dependent Density Functional Theory (TDDFT) and open quantum systems approaches. Target applications include solar energy conversion (photovoltaics, water-splitting catalysts), 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. Used multi-band k.p perturbation theory and DFT to study band structure, optical properties, and device performance of InAs, InSb, and Bismuth-based alloys for long-wavelength infrared (LWIR) detection systems.
Institution: PDPM IIITDM Jabalpur (Senior Research Fellow)
Supervisor: Dr. Dip Prakash Samajdar
Focus: Design and simulation of III-V nanostructures (nano-rod, nano-cone, and truncated-pyramidal geometries) based hybrid solar cells using COMSOL Multiphysics. Analytical modeling and optimization of device performance for enhanced light absorption and charge collection efficiency in photovoltaic applications.
Institution: National Institute of Technology (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. Research focused on understanding the electronic band structure and optoelectronic properties of these advanced semiconductor materials for next-generation optoelectronic devices and infrared applications.
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. Studied the optical and electronic properties of these materials for silicon-compatible laser applications in the Department of Radio Physics and Electronics.
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 (STM, IETS, TERS).
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 in computational materials science, 7 book chapters on III-V semiconductors and optoelectronics, and 8 conference papers on DFT and quantum confined structures.
Academic profiles and citation metrics:
Presented 2 talks on optoelectronic properties of III-V semiconductors and quantum confined structures using DFT and k.p methods
Presented research on infrared photodetectors and III-V alloy systems for optoelectronic applications
Presented theoretical investigation of semiconductor nanostructures using computational methods
Presented 2 papers on electronics device modeling and simulation
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
Open-source computational tools and applications for materials science research and DFT calculations. These browser-based applications enable researchers worldwide to perform calculations without installing complex software.
Interactive visualization of atomic basis sets from the Basis Set Exchange (BSE). Explore and analyze Gaussian basis functions for DFT calculations with real-time 3D visualization and parameter adjustments for quantum chemistry research.
Launch ToolSource: DFT_visual
Calculate and visualize electronic band structures of III-V semiconductors using multi-band k.p perturbation theory. Interactive parameter tuning for quantum wells and heterostructures in optoelectronic devices.
Coming SoonCompute optoelectronic properties of semiconductor materials and quantum structures. Includes absorption spectra, gain calculations, and infrared photodetector device performance predictions.
Coming SoonThese applications are built using Python, Streamlit and modern web technologies, providing free access to computational materials science tools for the global research community. New DFT and TDDFT tools are added regularly!