My research focuses on emerging materials, devices, and technologies, with an emphasis on theoretical modeling and computational simulations. Theoretical modeling provides the conceptual foundation for novel device architectures through rigorous mathematical analysis, while computational simulations validate these concepts and offer deeper insights into the underlying physical mechanisms. My work employs advanced computational frameworks, including first-principles Density Functional Theory (DFT), density-matrix methods in Fock space, the Non-Equilibrium Green's Function (NEGF) formalism, and Boltzmann transport theory to investigate electronic structure, quantum transport, and nanoscale device behavior.
My current research primarily explores two-dimensional (2D) materials, quantum dots, and related nanostructures for applications in sensing, energy storage and conversion, and nanoelectronics. A central goal is to establish predictive structure-property-device relationships that enable the rational design of next-generation functional materials and electronic devices. I also have a strong interest in quantum technologies, including quantum computing devices and algorithms, as well as emerging interdisciplinary areas such as quantum biology. More broadly, my research seeks to bridge fundamental physics, materials science, and device engineering to accelerate the development of future nanoscale technologies.
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A realistic non-local heat engine based on Coulomb-coupled systems. by Singha A. Journal of Applied Physics - (2020)
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Non-local triple quantum dot thermometer based on Coulomb-coupled systems by Dhongade S.G., Haque A.A., Roy S.S., Singha A. Scientific Reports 12 - (2022)
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Density matrix to quantum master equation (QME) model for arrays of Coulomb coupled quantum dots in the sequential tunneling regime. by Singha A. IOP SciNotes 1 - (2020)
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Enhanced thermoelectric performance actuated by inelastic processes in the channel region by Singha A. Physica E 117 - (2019)
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VLSI and Post-CMOS Electronics: Design, modelling and simulation by Singha A. Theory and modelling of spin-transfer-torque based electronic devices - (2019)
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Performance analysis of nanostructured Peltier coolers by Singha A., Muralidharan B. Journal of Applied Physics 124 - (2018)
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Optimized Peltier refrigeration via an array of quantum dots with stair-like ground state energy configuration by Singha A. Physics Letters A 382 3029-3030 (2018)
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Predictive Analysis of Gas Sensing Properties in a Novel 2D Gallium Oxide Phase by Haque A. A., Dhongade S. , Singha A. IEEE Sensors Journal - (2025)
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A first principles study on vacancy-defected and transition metal-doped novel Ga2O2 Monolayers by Dhongade S., Singha A. Journal of Magnetism and Magnetic Materials 617 - (2025)
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Thermometry in dual quantum dot setup with staircase ground state configuration by Barman A., Dhongade S.G., Haque A.A., Banerjee S., Varshney S.K., Singha A. Physica E: Low-Dimensional Systems and Nanostructures 142 - (2022)
- Co-Principal Investigator
Ph. D. Students
Afreen Anamul Haque
Area of Research: First principles simulation and study of materials
Suraj Ghanshyam Dhongade
Area of Research: 2D materials based spintronics
