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Applications are invited from motivated candidates who have qualified in CSIR-NET, NET-LS, GATE, or hold an Inspire Fellowship, and have completed their M.Sc., for admission to the Ph.D. program.

(jagadishc.mahato@visva-bharati.ac.in).
PhD scholar
1. Tuya Dey (December 2023- Present)
Publication

1. Two-dimensional ScTe₂ monolayer: An efficient anode material for sodium-ion battery and cathode material for lithium-ion and potassium-ion battery

Tuya Dey, S Chowdhury, S G Kang, P Sen, B C Gupta, J C Mahato

Computational Materials Science 253, 113824 (2024)

Improved electrode materials result in high power, quick charge/discharge, and efficient conduction of electricity in metal-ion batteries. In this regard, our density functional theory (DFT)-based investigation reveals that the ScTe₂ monolayer exhibits essential features to function as an electrode material for metal-ion batteries (MIBs). The calculated minimum diffusion energy barriers for Li, Na and K are 0.32, 0.18, and 0.19 eV, respectively, which support an excellent charge/discharge rate for electrode materials. This system possesses a storage capacity of 357.27, 535.91, and 178.64 mAh/g with open-circuit voltage (OCV) amounting to 1.04, 0.88, and 1.96 V for Li, Na and K, respectively. These findings provide valuable insights for designing high-performance electrodes, advancing next-generation metal-ion batteries having improved efficiency and energy density.

2. Symmetric and asymmetric surface-terminated MXenes as low diffusion barrier anode materials for SIBs and PIBs

Tuya Dey, Bikash Chandra Gupta, Jagadish Chandra Mahato

International Journal of Hydrogen Energy 154, 150274 (2025)

Since the last two decades, significant research works have been done on lithium-ion batteries. However, due to the dearth of lithium and relative abundance of sodium and potassium, the research and development on sodium- and potassium-ion batteries have gained incredible attention. Here we study and report the electronic, thermal, and mechanical properties of two-dimensional Ti₂CFX (X = F, Cl, Br, and OH) monolayers and the adsorption-diffusion behavior of sodium and potassium atoms on these monolayers through density functional theory (DFT)-based calculations. Remarkably low diffusion barriers (in the range of 0.16–0.18 eV for Na and 0.07–0.10 eV for K) on the Ti₂CF₂, Ti₂CFCl, Ti₂CFBr, and Ti₂CFOH monolayers signify outstanding charge/discharge rate. Furthermore, the Ti₂CFX (X = F, Cl, Br, and OH) MXenes exhibit theoretical storage capacities of 367.92 (367.92), 330.60 (330.60), 518.96 (259.48), and 559.58 (373.06) mAh/g for Na (K) with open circuit voltages of 0.39 (0.81), 0.31 (0.74), 0.30 (0.68), and 0.26 (0.55) V, respectively. Therefore, the Ti₂CFX (X = F, Cl, Br, and OH) MXenes possess enormous potential for sodium-ion and potassium-ion batteries as anode material.

3. Double transition metal MXenes as anode materials for high-capacity multivalent metal-ion batteries: A computational study

Tuya Dey, Bikash Chandra Gupta, Jagadish Chandra Mahato

Journal of Materials Chemistry A XYZ, XYZXYZ (2025)

The growing global energy crisis and increasing demand for sustainable energy storage solutions have intensified the search for efficient and high-capacity battery technologies. Conventional lithium-ion batteries, though widely used, face challenges of resource scarcity, limited energy density, and environmental concerns. As a promising alternative, multivalent metal-ion (e.g., Mg²⁺, Zn²⁺, and Al³⁺) batteries offer higher charge storage capabilities and improved cost-effectiveness compared to the monovalent Li⁺, Na⁺, and K⁺-based metal-ion batteries. Here, we explore the potential of novel double-transition-metal (DTM) MXenes as electrode materials for multivalent metal-ion batteries using density functional theory (DFT). Geometrical stability, electronic properties, ion adsorption behavior, and electrolyte compatibility are systematically analyzed to evaluate their electrochemical performance. Our results reveal that these MXenes exhibit very excellent specific capacities of 3096.64, 2064.42, and 688.14 mAh/g (VNbC); 1978.76, 1319.17, and 439.72 mAh/g (VTaC); and 844.14, 1125.52, and 375.17 mAh/g (NbTaC) for Al, Mg, and Zn, respectively. Additionally, we demonstrate low diffusion barriers of 0.26, 0.13, and 0.19 eV (on VNbC); 0.25, 0.10, and 0.16 eV (on VTaC); and 0.18, 0.06, and 0.16 eV (on NbTaC) for Al, Mg, and Zn, respectively. This study shows the VNbC monolayer provides much higher Al³⁺ ion storage capacity than that of the popular commercialized graphite in lithium-ion batteries. This investigation unearths key insights into the fundamental mechanisms governing ion intercalation in DTM MXene-based anodes, which is encouraging for their application in advanced rechargeable battery technologies.

MSc project scholar

2025-2026

9. Indrani Sarkar

Dissertation title: Two-dimensional nanomaterials and their applications

8. Arghya Mukhopadhay

Dissertation title: A review on the epitaxial nanostructures and ultrathin films

2024-2025

7. Manaswita Ash

Dissertation title: Two-dimensional layered materials and their applications

6. Soumya Mondal

Dissertation title: Molecular beam epitaxy and scanning probe microscopy in nanoscience research

2023- 2024

7. Koushik Rajak

Dissertation title: Various aspects of metal ion batteries—A brief review
6. Santanu Sau

Dissertation title: Nanoscience research—A brief review
2022-2023
5. Tuya Dey
Dissertation title: A review on the epitaxial III-V Nitrides: Prospects and Challenges
4. Bidisha Mondal
Dissertation title: Scanning probe microscopy in nanoscience research
3. Momit Mondal
Dissertation title: A review on the molecular beam epitaxial growth of nanostructure and ultrathin film
2018-2019
2. Sourav Karan
Dissertation title: Investigation of optical and structural properties of Mg-doped ZnO thin film
1. Bhishmadeb Samanta
Dissertation title: Preparation of BiFeO3, and Dye/BiFeO3/ZnO thin film by sol-gel method and investigation of their electrical, and structural properties and study of solar cell

BSc project scholar

January-June, 2019
8. Ayan Kumar Garai
Dissertation title: Study of Rayleigh instability theory for liquid column and its application in solid nanowires
7. Soumayan Pal
Dissertation title: Study of Scanning probe microscopy and their applications
January-June, 2018

6. Prasun Santra
5. Anurag Sarkar
4. Suman Nandi

January-June, 2017

3. Parantap Dey
2. Aritra Mukherjee
1. Abhimanyu Ray