Dr. Aniket Singha

Associate Professor · Department of Electronics and Electrical Communication Engineering · Indian Institute of Technology Kharagpur

I lead a theory and computation group working on quantum transport and two-dimensional (2D) materials. We develop mathematical models and simulation frameworks, from first-principles DFT and DFT–NEGF to physics-informed machine learning, to understand and design next-generation electronic, spintronic, energy and sensing devices.

Research themes

2D materials for energy and sensing

First-principles studies of two-dimensional materials for energy applications, including batteries and photocatalysis, and of 2D layered materials as gas sensors, using defect and dopant engineering to tune their response.

Spintronics and quantum heterostructures

Electronic, magnetic and transport properties of 2D systems for spintronic devices and of 2D quantum heterostructures, building on earlier modelling of spin-transfer-torque devices and 2D-channel spin logic.

Quantum transport and ML-augmented modelling

Quantum transport and electron-photon interaction in 2D materials, studied with DFT-NEGF frameworks augmented by physics-informed machine learning (PIML) and physics-informed neural networks (PINN).

Approach

My theoretical and computational research involves the development of mathematical models and simulation frameworks for understanding and predicting the electronic, magnetic, and transport properties of emerging materials and devices. I work across both classical and quantum mechanical approaches. My computational work extensively employs first-principles Density Functional Theory (DFT) using established simulation packages such as VASP and Quantum ESPRESSO, complemented by specialized post-processing tools. These approaches are used to bridge fundamental material properties with the design strategy and optimization of next-generation materials and devices.

My research encompasses domains such as:

Mathematical modelling using classical and quantum-mechanical approaches
Quantum transport and spin transport modelling
First-principles DFT calculations
DFT–NEGF based electronic and transport modelling
PIML/PINN-augmented computational frameworks
Materials and device-level simulation using VASP and Quantum ESPRESSO

Recent publications

A. A. Haque, R. Saraswat, A. Singha, R. Verma, and S. Bhattacharya, “Phonon-Assisted Photoluminescence and Ultrafast Exciton Dynamics in Two-Dimensional Silicon Carbide,” npj 2D Materials and Applications.
Afreen A. Haque, Suraj G. Dhongade, and Aniket Singha, “Gas Sensing Properties of Novel Indium Oxide monolayer: A First-Principles Study,” ACS Omega, vol. 10, no. 50, pp. 62116–62125, Dec. 2025.
Afreen A. Haque, Suraj G. Dhongade, and Aniket Singha, “Predictive Analysis of Gas Sensing Properties in a Novel 2D Gallium Oxide Phase,” IEEE Sensors Journal, vol. 25, no. 8, pp. 12644–12652, 2025.

All publications and research group

Updates

Aug 2026 — Delivered a 3-hour invited lecture, “Transport Revisited: From Classical Limitations to Quantum Introduction,” at IIT (ISM) Dhanbad as part of a two-week Hybrid Refresher Course/FDP.
Feb 2026 — Promoted to Associate Professor, Department of Electronics and Electrical Communication Engineering, IIT Kharagpur.
2025 — Ph.D student Afreen Anamul Haque received the 3rd prize in the Young Researcher’s Award at the Materials Research Society Conference.

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