Research

Research Interest

I am interested in research on various optoelectronic devices, such as solar cells, light-emitting diodes, and thin film transistors that are vital for clean energy production and for the reduction of energy consumption. Therefore, we intend to discover highly efficient and low-cost materials that will make these devices more practical, widely used, and convenient. In our research group, we carry out detailed computational studies to find possible materials for optoelectronics. We study new material categories, trying to understand what really affects the effectiveness of existing samples. Our current research areas include Carrier transport through simulation using mixed QM/MM Non-Adiabatic Molecular dynamics (NA-MD) and Time-Dependent Density Functional Theory (TD-DFT) for new photonics materials like halide Perovskite, Kestrites, and Organic Crystals, mainly studying carrier dynamics. Utilizing ab initio molecular dynamics (AIMD) and DFT to determine the effect that lattice dynamics and diverse defects (point or extended) can have on the photophysical properties of a material. Using AIMD and Nudge Elastic Band (NEB) technique for examining the stability of material, ion migration, and its impact on the properties of materials. Designing in-silico hot electron materials and interfaces for ultra-high conversion efficiency in photovoltaics. The aim is to generate innovative optoelectronic materials as well as to develop renewable energy techniques. Furthermore, to reduce time constraints to achieve potentially efficient optoelectronic semiconducting materials, we are employing high-throughput computing based on Machine Learning (ML). This data-driven method reveals hidden linkages between molecular, elemental, and compound properties pertaining to the phase stability and performance of such materials. At present, we have been pursuing supervised ML-based models that will eventually result in developing generalized methods for efficient synthesis and identification of optoelectronic media. The drive focuses on the growth of new materials for LEDs, detectors, and solar cells.

For more details, please visit my Google Scholar or our lab webpage.

Publications

Pabitra Kumar Nayak*, Dibyajyoti Ghosh*, Tuning Charge Carrier Dynamics through Spacer Cation Functionalization in Layered Halide Perovskites: An ab initio Quantum Dynamics Study, J. Mater. Chem. C, 2023, 11, 3521-3532 (Link)

Sarika Singh#, Pabitra Kumar Nayak#, Sergei Tretiak, Dibyajyoti Ghosh*, Composition Dependent Strain Engineering of Lead-Free Halide Double Perovskite: Computational Insights, J. Phys. Chem. Lett., 2023, 14, 9479–9489 (# Equally Contributed) (Link)

Bhawna Rawat, Venugopala Rao Battula, Pabitra Kumar Nayak, Dibyajyoti Ghosh, Kamalakannan Kailasam*, Utilizing the Undesirable Oxidation of Lead-Free Hybrid Halide Perovskite Nanosheets for Solar-Driven Photocatalytic C(sp3)─H Activation: Unraveling the Serendipity,ACS Appl. Mater. Interfaces 2023, XXXX, XXX, XXX-XXX (Link)

Pabitra Kumar Nayak, Carlos Mora Perez, Dongyu Liu, Oleg V. Prezhdo, Dibyajyoti Ghosh*, A-Cation-Dependent Excited State Charge Carrier Dynamics in Vacancy-Ordered Halide Perovskites: Insights from Computational and Machine Learning Models, Chem. Mater. 2024, 36, 8, 3875–3885 (Link)

Anubha Rajput, Pabitra Kumar Nayak, Dibyajyoti Ghosh,* Biswarup Chakraborty, *Structural and Electronic Factors behind the Electrochemical Stability of 3D-Metal Tungstates under Oxygen Evolution Reaction Conditions, ACS Appl. Mater. Interfaces 2024, 16, 22, 28756–28770 (Link)

Monal Bhatt#, Pabitra Kumar Nayak#, Dibyajyoti Ghosh*. Data-Driven Design of Electroactive Spacer Molecules to Tune Charge Carrier Dynamics in Layered Halide Perovskite Heterostructures, ACS Nano 2024, 18, 35, 24484–24494 (# Equally Contributed) (Link)

Naveen Kumar Tailor, Shreya Singh, Nikhil Singh, Pabitra Kumar Nayak, Saurabh K Saini, Srimanta Das, Guguloth Venkanna, Satyaprasad P Senanayak, Mahesh Kumar, Dibyajyoti Ghosh, Komal Tripathi, Kamal Kishore Pant, Soumitra Satapathi. Exploring the Feasibility of Copper Incorporation in Halide Perovskites: Impact on CO2 Photoreduction Performance. Adv. Energy Mater. 2024, 14 (39). (Link)

Shivani Choudhary, Naveen Kumar Tailor, Guguloth Venkanna, Nikhil Singh, Pabitra Kumar Nayak, Jagmeet Kaur, Diku Raj Deka, Sebastian C Peter, Dibyajyoti Ghosh, Kamal Kishore Pant, Komal Tripathi, Soumitra Satapathi. Transition Metal-Based Perovskite Derivatives for Selective CO2 Photoreduction: Role of Orbital Occupancy. Small 2025, 21 (12), e2409961. (Link)

Kuntal Singh, Mozakkar Hossain, Pabitra Kumar Nayak, Sougata Karmakar, Akash Tripathi, Prakash Sarkar, Pratyasha Rudra, AV Muhammed Ali, G Krishnamurthy Grandhi, Paola Vivo, Swastik Mondal, KV Adarsh, Dibyajyoti Ghosh, KDM Rao. Benign Mid-Gap Halide Vacancy States in 2D-Bismuth-Based Halide Perovskite Microcrystals for Enhanced Broadband Photodetectors. Mater. Horiz. 2025, 12 (11), 3865–3877. (Link)

Pabitra Kumar Nayak, Dibyajyoti Ghosh. Optimizing Excited Charge Dynamics in Layered Halide Perovskites through Compositional Engineering. Nano Lett. 2025, 25 (13), 5520–5528. (Link)

Bhawna Kamboj, Nikhil Singh, Pabitra Kumar Nayak, Dibyajyoti Ghosh. Tuning Hot Carrier Dynamics in Vacancy-Ordered Halide Perovskites through Lattice Compression: Insight from Ab Initio Quantum Dynamics and Machine Learning. ACS Mater. Lett. 2025, 7 (4), 1547–1554.(Link)

Naveen Kumar Tailor, Joydip Ghosh, Nikhil Singh, Pabitra Kumar Nayak, Joe Hall, Dibyajyoti Ghosh, Paul Sellin, Soumitra Satapathi. Interstitial Copper Doping in Cs3Bi2Br9: A Pathway to Enhanced Radiation Detection Performance. ACS Appl. Mater. Interfaces 2025, 17 (23), 34096–34107.(Link)

Posters

Mr. Nayak presented a poster titled 'Tuning Charge Carrier Dynamics through Spacer Cation Functionalization in Layered Halide Perovskites: An ab initio Quantum Dynamics Study' in an international conference named 'The New Approaches and Machine Learning Methods for Ab initio calculations: NAMMA Psi-k 2023' which was held in IISc. and JNCASR, Bangalore.

Conferences Attended

Presented Poster in NAMMA PSI-K 2023: The New Approaches and Machine Learning Methods for Ab initio Calculations, IISc. And JNCASR
Attended EESTER 2023: Evolution of Electronic Structure Theory and Experimental Realization, IIT Madras
Volunteer in IIT-UB Conclave 2022 on Nanomaterials, Photonics, Sensors, and AI, IIT Delhi
Attended CHEMCON-2021: Indian Chemical Engineering Congress and 74th Annual session of Indian Institute of Chemical Engineers, CSIR-IMMT Bhubaneswar
Attended IFWGSC 2018: Indo-French Workshop on Green and Sustainable Chemistry Role of Catalyst, IIT (ISM) Dhanbad
Volunteer in RAMSE 2018: Conference on Recent Advances in Materials for Sustainable Energy, IIT (ISM) Dhanbad

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