Biography
Dr Debayan Mondal is a computational chemist with a knack for uncovering the hidden secrets of materials—whether it’s electrifying single-atom magnets on oxide surfaces or decoding the curious behavior of hybrid perovskites. His expertise spans density functional theory (DFT), quantum transport, surface chemistry, and energy harvesting, allowing him to bridge the atomic scale with real-world applications.
Dr Mondal has published widely on topics ranging from energy materials and catalysis to low-dimensional quantum transport. In 2025, he joined the University of Oxford as a Postdoctoral Research Assistant, where he applies his theoretical toolkit to triboelectric nanogenerators and novel framework materials. At Oxford, he continues to push the boundaries of material innovation—proving that good materials aren’t just discovered, they’re designed.
Current Research Projects
Triboelectric Nanogenerators Based on Novel Framework Materials - Computational Studies: This project explores triboelectric nanogenerators based on novel framework materials through advanced computational studies, focusing on their electronic, magnetic, structural, optical, and mechanical properties.
Using DFT and MD simulations
Research Interests
- Triboelectric Nanogenerators Based on Novel Framework Materials - Computational Studies
- Theoretical Condensed Matter Physics.
- Electronic, Magnetic, Structural, Optical and Mechanical Properties of System.
- Electronic and Structural properties of Hybrid-Perovsikites and 2D Perovskites.
- Density Functional Theory, MD-Simulations
- Crystal growth and stability analysis.
- Electronic transport of hybrid systems (organic-inorganic)
- Single Molecular Junction
- Single Atom Catalyst
- Calculation of various spectral functions
Research Group
Affiliated academics
Recent Publications
Effective Surface Engineering for Defect Passivation and Reduction of Water Oxidation Overpotential in Benchmark 2D 𝛼‐SnWO<sub>4</sub> Nanoplate Photoanodes
Anand A, Raj A, Mondal D, Maity D, Ganesha MK et al. (2025), Advanced Functional Materials, 35(12)
BibTeX
@article{effectivesurfac-2025/3,
title={Effective Surface Engineering for Defect Passivation and Reduction of Water Oxidation Overpotential in Benchmark 2D 𝛼‐SnWO<sub>4</sub> Nanoplate Photoanodes},
author={Anand A, Raj A, Mondal D, Maity D, Ganesha MK et al.},
journal={Advanced Functional Materials},
volume={35},
publisher={Wiley},
year = "2025"
}
Structural Distortions in Hybrid Perovskites Revisited
Mondal D & Mahadevan P (2024), Chemistry of Materials, 36(9), 4254-4261
BibTeX
@article{structuraldisto-2024/5,
title={Structural Distortions in Hybrid Perovskites Revisited},
author={Mondal D & Mahadevan P},
journal={Chemistry of Materials},
volume={36},
pages={4254-4261},
publisher={American Chemical Society (ACS)},
year = "2024"
}
Spin Texture Sensitive Photodetection by Dion-Jacobson Tin Halide Perovskites.
Mandal A, Khuntia SK, Mondal D, Mahadevan P & Bhattacharyya S (2023), Journal of the American Chemical Society
BibTeX
@article{spintexturesens-2023/10,
title={Spin Texture Sensitive Photodetection by Dion-Jacobson Tin Halide Perovskites.},
author={Mandal A, Khuntia SK, Mondal D, Mahadevan P & Bhattacharyya S},
journal={Journal of the American Chemical Society},
year = "2023"
}
Transformation of Metal Halides to Facet-Modulated Lead Halide Perovskite Platelet Nanostructures on A-Site Cs-Sublattice Platform.
Bera S, Hudait B, Mondal D, Shyamal S, Mahadevan P et al. (2022), Nano letters, 22(4), 1633-1640
BibTeX
@article{transformationo-2022/2,
title={Transformation of Metal Halides to Facet-Modulated Lead Halide Perovskite Platelet Nanostructures on A-Site Cs-Sublattice Platform.},
author={Bera S, Hudait B, Mondal D, Shyamal S, Mahadevan P et al.},
journal={Nano letters},
volume={22},
pages={1633-1640},
year = "2022"
}
Shape Control of Emissive Properties of Mn-Doped CsPbBr<sub>3</sub> Nanocrystals
Mondal D & Mahadevan P (2021), The Journal of Physical Chemistry C, 125(21), 11462-11467
BibTeX
@article{shapecontrolofe-2021/6,
title={Shape Control of Emissive Properties of Mn-Doped CsPbBr<sub>3</sub> Nanocrystals},
author={Mondal D & Mahadevan P},
journal={The Journal of Physical Chemistry C},
volume={125},
pages={11462-11467},
publisher={American Chemical Society (ACS)},
year = "2021"
}
Light-Emitting Metal-Organic Halide 1D and 2D Structures: Near-Unity Quantum Efficiency, Low-Loss Optical Waveguide and Highly Polarized Emission.
Liu F, Zhang T, Mondal D, Teng S, Zhang Y et al. (2021), Angewandte Chemie (International ed. in English), 60(24), 13548-13553
BibTeX
@article{lightemittingme-2021/6,
title={Light-Emitting Metal-Organic Halide 1D and 2D Structures: Near-Unity Quantum Efficiency, Low-Loss Optical Waveguide and Highly Polarized Emission.},
author={Liu F, Zhang T, Mondal D, Teng S, Zhang Y et al.},
journal={Angewandte Chemie (International ed. in English)},
volume={60},
pages={13548-13553},
year = "2021"
}
Arm Growth and Facet Modulation in Perovskite Nanocrystals.
Peng L, Dutta SK, Mondal D, Hudait B, Shyamal S et al. (2019), Journal of the American Chemical Society, 141(40), 16160-16168
BibTeX
@article{armgrowthandfac-2019/10,
title={Arm Growth and Facet Modulation in Perovskite Nanocrystals.},
author={Peng L, Dutta SK, Mondal D, Hudait B, Shyamal S et al.},
journal={Journal of the American Chemical Society},
volume={141},
pages={16160-16168},
year = "2019"
}
Zero-dimensional plate-shaped copper halide crystals with green-yellow emissions
Liu F, Mondal D, Zhang K, Zhang Y, Huang K et al. (0), Materials Advances, 2(11), 3744-3751
BibTeX
@article{zerodimensional-/,
title={Zero-dimensional plate-shaped copper halide crystals with green-yellow emissions},
author={Liu F, Mondal D, Zhang K, Zhang Y, Huang K et al.},
journal={Materials Advances},
volume={2},
pages={3744-3751},
publisher={Royal Society of Chemistry (RSC)}
}
Probing metal-molecule contact at the atomic scale via conductance jumps
Pabi B, Mondal D, Mahadevan P & Pal AN (0), Physical Review B, 104(12)
BibTeX
@article{probingmetalmol-/,
title={Probing metal-molecule contact at the atomic scale via conductance jumps},
author={Pabi B, Mondal D, Mahadevan P & Pal AN},
journal={Physical Review B},
volume={104},
number={L121407},
publisher={American Physical Society (APS)}
}
Single-atomic ruthenium dispersion promoting photoelectrochemical water oxidation activity of CeO<sub><i>x</i></sub> catalysts on doped TiO<sub>2</sub> nanorod photoanodes
Pal D, Mondal D, Maity D, De D, Ganesha MK et al. (0), Journal of Materials Chemistry A, 12(5), 3034-3045
BibTeX
@article{singleatomicrut-/,
title={Single-atomic ruthenium dispersion promoting photoelectrochemical water oxidation activity of CeO<sub><i>x</i></sub> catalysts on doped TiO<sub>2</sub> nanorod photoanodes},
author={Pal D, Mondal D, Maity D, De D, Ganesha MK et al.},
journal={Journal of Materials Chemistry A},
volume={12},
pages={3034-3045},
publisher={Royal Society of Chemistry (RSC)}
}
(1) A. Anand, A. Raj, D. Mondal∗, D. Maity, D. De, KG. Mukhesh, AK. Singh, GG. Khan., Effective Surface Engineering for Defect Passivation and Reduction of Water Oxidation Overpotential in Benchmark 2D α-SnWO4 Nanoplate Photoanodes, Adv. Funct. Mater., 2417398 (2024) https://doi.org/10.1002/adfm.202417398
(2) D. Mondal∗ and P. Mahadevan, Structural Distortions in Hybrid Perovskites Revisited, Chemistry of Materials 36 (9), 4254-4261 (2024) https://pubs.acs.org/doi/full/10.1021/acs.chemmater.3c03121
(3) D. Pal, D Mondal∗, D. Maity, D. De, KG. Mukhesh, AK. Singh, GG. Khan. Single- Atomic Ruthenium Dispersion Promoting Photoelectrochemical Water Oxidation Activity of CeOx Catalyst on Doped TiO2 Nanorods Photoanode, Journal of Materials Chemistry A 12 (5), 3034-3045(2024). https://pubs.rsc.org/en/Content/ArticleLanding/2024/TA/D3TA05922G
(4) A. Mandal, S. K. Khuntia, D Mondal, P. Mahadevan, and S. Bhattacharyya. Spin Texture Sensitive Photodetection by Dion–Jacobson Tin Halide Perovskites, J. Am. Chem. Soc. 145 (45). 24990-25002 (2023). https://pubs.acs.org/doi/abs/10.1021/jacs.3c10195
(5) R. Sk, D Mondal∗, I. Mulani, P. Mahadevan, and A. Deshpande. Emergent Negative Differential Resistance with an Undisturbed Topological Surface State, J. Phys. Chem. C 126 (39), 16744-16750(2022). https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.2c05185
(6) S Bera, B Hudait, D Mondal∗, S Shyamal, P Mahadevan, N Pradhan. Trans- formation of Metal Halides to Facet-Modulated Lead Halide Perovskite Platelet Nanostructures on A-Site Cs-Sublattice Platform, Nano Letters 22 (4), 1633-1640 (2022). https://pubs.acs.org/doi/abs/10.1021/acs.nanolett.1c04624
(7) B Pabi, D Mondal∗, P. Mahadevan, A. N Pal. Probing metal-molecule contact at the atomic scale via conductance jumps. Physical Review B 104 (12), L121407 (2021). https://journals.aps.org/prb/abstract/10.1103/PhysRevB.104.L121407
(8) F. Liu,D. Mondal∗, K. Zhang, Y. Zhang, K. Huang, D. Wang, W. Yang, P. Mahadevan, and R. Xie, Zero-Dimensional Plate-Shaped Copper Halide Crystals with Green-Yellow Emissions, Mater. Adv. 2 (11), 3744-3751 (2021). https://pubs.rsc.org/en/content/articlelanding/2021/MA/D1MA00061F
(9) D. Mondal∗ and P. Mahadevan, Shape Control of Emissive Properties of Mn- Doped CsPbBr3 Nanocrystals, J. Phys. Chem. C 125 (21), 11462-11467(2021). https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.1c02368
(10) F. Liu, T. Zhang, D. Mondal∗, S. Teng, Y. Zhang, K. Huang, D. Wang, W. Yang, P. Mahadevan, Y. S. Zhao, R. Xie, and N. Pradhan, Light-Emitting Metal–Organic Halide 1D and 2D Structures: Near-Unity Quantum Efficiency, Low-Loss Optical Waveguide and Highly Polarized Emission, Angew. Chemie Int. Ed. 133 (24), 13660-13665(2021). https://onlinelibrary.wiley.com/doi/10.1002/anie.202017274
(11) L. Peng, S. K. Dutta, D. Mondal∗, B. Hudait, S. Shyamal, R. Xie, P. Mahadevan, and N. Pradhan, Arm Growth and Facet Modulation in Perovskite Nanocrystals, J. Am. Chem. Soc. 141 (40), 16160-16168 (2019). https://pubs.acs.org/doi/abs/10.1021/jacs.9b09157
