Research Group

Research overview

The group develops theoretical and computational models for the electronic, magnetic and transport properties of emerging materials and devices. Current work centres on two-dimensional (2D) materials, combining first-principles density functional theory (DFT) with non-equilibrium Green’s function (NEGF) transport models, and on frameworks that augment DFT–NEGF with physics-informed machine learning (PIML) and physics-informed neural networks (PINN).

Applications under study include 2D materials for energy, 2D systems for spintronic devices, 2D quantum heterostructures and 2D layered-material gas sensors. Earlier work addressed quantum transport and thermoelectrics in nanostructures: energy filtering in nanostructured thermoelectric generators, nanoscale Peltier coolers, non-local heat engines, refrigerators and thermometers based on Coulomb-coupled quantum dots, and modelling of spin-transfer-torque devices.

People

Ph.D students

Suraj Ghanshyam Dhongade
Afreen Anamul Haque — 3rd prize, Young Researcher’s Award, Materials Research Society Conference (2025)

Alumni

Anamika Barman — Ph.D, graduated 2024; currently Lead Engineer at Collins Aerospace

Project supervision (up to 2026–27): Master’s projects of 27 M.Tech and Dual Degree students, and B.Tech projects of 15 students.

Funded projects (as Principal Investigator)

Atomistic to circuit modeling of 2D channel based spin logic gates — Scheme for Transformational and Advanced Research in Sciences, MHRD (2020–2024); ₹50.20 lakh
Hybrid quantum-classical predictive simulation platform for nanomagnetic logic with Mn-doped GaAs channel — Start-up Research Grant, DST (2020–2022); ₹32.00 lakh
Modeling and Optimization of Spin-transport and Waste Heat Harvesting in Spin-transfer-torque based Switching Devices — IIT Kharagpur (2019–2022); ₹27.95 lakh

Total sanctioned amount: ₹1.10 crore.

Publications

Journal articles

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.
Suraj G. Dhongade and Aniket Singha, “A first principles study on vacancy-defected and transition metal-doped novel Ga2O2 Monolayers,” Journal of Magnetism and Magnetic Materials, 617, 172844 (2025).
Suraj G. Dhongade, Afreen A. Haque, Sayan Saha Roy, and Aniket Singha, “Non-local triple quantum dot thermometer based on Coulomb-coupled systems,” Scientific Reports 12 (1), 1–10 (2022).
Anamika Barman, Suraj G. Dhongade, Afreen A. Haque, Sagnik Banerjee, Shailendra K. Varshney, and Aniket Singha, “Thermometry in dual quantum dot set-up with staircase ground state configuration,” Physica E: Low-dimensional Systems and Nanostructures 142, 115263 (2022).
Sagnik Banerjee and Aniket Singha (equal contribution), “A non-local cryogenic thermometer based on Coulomb coupled systems,” Journal of Applied Physics 129, 114901 (2021).
Anamika Barman, Surojit Halder, Shailendra K. Varshney, Gourab Dutta, and Aniket Singha (equal contribution of first and last author), “Realistic nonlocal refrigeration engine based on Coulomb-coupled systems,” Physical Review E 103, 012131 (2021).
Aakash Jain and Aniket Singha, “Sub-10 nm Scalability of Emerging Nanowire Junctionless FETs Using a Schottky Metallic Core,” Journal of Electronic Materials (2021).
Aniket Singha, “Density matrix to quantum master equation (QME) model for arrays of Coulomb coupled quantum dots in the sequential tunneling regime,” IOP SciNotes 1, 025204 (2020).
Aniket Singha, “A realistic non-local heat engine based on Coulomb-coupled systems,” Journal of Applied Physics 127, 234903 (2020).
Aniket Singha, “Enhanced thermoelectric performance actuated by inelastic processes in the channel region,” Physica E (2019).
Aniket Singha and Bhaskaran Muralidharan, “Performance analysis of nanostructured Peltier coolers,” Journal of Applied Physics 124, 144901 (2018).
Aniket Singha, “Optimized Peltier refrigeration via an array of quantum dots with stair-like ground state configuration,” Physics Letters A 382 (41), 3026 (2018).
A. Singha and B. Muralidharan, “Incoherent scattering can favorably influence energy filtering in nanostructured thermoelectrics,” Scientific Reports 7 (1), 7879 (2017).
A. Singha, M. H. Fauzi, Y. Hirayama, and B. Muralidharan, “Landauer–Büttiker approach for hyperfine mediated electronic transport in the integer quantum Hall regime,” Physical Review B 95, 115416 (2017).
M. H. Fauzi, A. Singha, M. F. Sahdan, M. Takahashi, K. Sato, K. Nagase, B. Muralidharan, and Y. Hirayama, “Resistively-detected NMR lineshapes in a quasi-one dimensional electron system,” Physical Review B 95, 241404 (Rapid Communication) (2017).
A. Singha, S. D. Mahanti, and B. Muralidharan, “Exploring packaging strategies of nano-embedded thermoelectric generators,” AIP Advances 5 (10), 107210 (2015).

Book chapters

Divyansh Jain and Aniket Singha, “Models for Modern Spintronics Memories with Layered Magnetic Interfaces,” in Nanoelectronics for Next-Generation Integrated Circuits, CRC Press (2022).
Divyansh Jain and Aniket Singha, “Evaluation of Magnetic Anisotropy via Intrinsic Spin Infusion,” in Nanoelectronics for Next-Generation Integrated Circuits, CRC Press (2022).
Aniket Singha, “Theory and modeling of spin-transfer-torque based electronic devices,” in VLSI and Post-CMOS Electronics (Volume 1): Design, modelling and simulation, IET Publications (2019).

Conference papers

A. A. Haque and A. Singha, “Defects to Dopants: Unlocking Irreversible Gas Capture in novel Ga2O2 Monolayers,” IEEE 7th International Conference on Emerging Electronics (ICEE), Bengaluru, India, pp. 1–4 (2025).
S. Das, K. Dey, A. Singha, and G. Dutta, “Effect of Field-Plates on Trap induced Current Collapse in AlGaN/GaN High Electron Mobility Transistors,” International Workshop on Physics of Semiconductor Devices (IWPSD), Kolkata, India (2019).
A. Barman, G. Dutta, and A. Singha, “Towards mapping electronic filtering to layered hetero-structures,” MEMS based Sensors and Smart Nanostructured Devices, Jadavpur University (2019).
A. Singha, B. Muralidharan, and B. Rajendran, “Analog memristive time dependent learning using discrete nanoscale RRAM devices,” International Joint Conference on Neural Networks (IJCNN), pp. 2248–2255 (2014).

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