Faculty

Professor Tiwari's research bridges the gap between theoretical predictions and device applications, focusing on the computational design of advanced 2D nanomaterials using Density Functional Theory (DFT) and Ab Initio Molecular Dynamics (AIMD). His work primarily focuses on exploring electronic, optical, and quantum transport properties to develop next-generation sensing and energy storage technologies. Synthesis and characterisation of nanomaterials, followed by testing them for molecular adsorption and sensing, is also part of his research interest. Key research themes include:

Electrochemical Sensing: Designing surface-modified 2D Xenes (e.g., Silicene, Germanene) and TMDs for high-sensitivity gas sensors and biosensors. This includes analysing adsorption mechanisms for toxic gases and biomarkers, such as dopamine and amino acids.

Energy Storage: Investigating the quantum mechanical limits of materials for alkaline metal ion batteries and supercapacitors. His focus includes optimising quantum capacitance in Janus heterostructures and engineering stable electrodes via doping and strain engineering.

Optoelectronics and Heterostructures: Exploring van der Waals heterostructures for broadband photodetector design.

Methodologies: Professor Tiwari utilises advanced simulation tools, including VASP, Quantum Atomistic Tool Kit, and Gaussian, to model material stability, reaction kinetics, and transport phenomena.

Moving forward, Professor Tiwari's research group aims to expand its focus to include topological insulators and quantum materials, exploring their potential applications in low-power electronics and quantum computing. He also intends to explore applications such as hydrogen storage. He is interested in further developing "lab-to-fab" pathways by collaborating with experimentalists to validate computational models for flexible electronics and sustainable energy solutions.

• Agrawal, S., Parveen, A., Firoz, N., Tiwari, A., Bahadur, J., and Verma, K. (2025). Impact of Mg doping on optical, dielectric and antibacterial properties with in vitro analysis of CuAlO2 spherical-flower nanostructures: Modeling and experimental results. The Journal of Alloys and Compounds, 184471. https://doi.org/10.1016/j.jallcom.2025.184471
• Tiwari, A., Barkale, H. V., Harshini, N., Chennareddy, S., Dey, N., and Kanungo, S. (2025). Phenylalanine and Tyrosine Interactions with the WSe2 Nanosheet: A Comparative Analysis Based on DFT Calculation and Experimental Confirmation. The Journal of Physical Chemistry C, 129, 1769–1778. https://doi.org/10.1021/acs.jpcc.4c05461
• Tiwari, A., Adepu, V., Fernandes, R. S., Dey, N., Sahatiya, P., and Kanungo, S. (2024). Perylene diimide architecture-based electromechanical sensors: a systematic experimental and theoretical framework for the comparative analysis and study of the transduction mechanism. Materials Advances, 5, 9243–9258. https://doi.org/10.1039/d4ma00846d
• Roy, B., Das, C., Sharma, J., Bhunia, S., Tiwari, A., Kanungo, S., Karmakar, A., and Chattopadhyay, S. (2024). Growth of Si-incorporated TiO2 thin films using Vapor-Liquid-Solid (VLS) method for room temperature CO2 sensing. Journal of Materials Science: Materials in Electronics, 35, Article 1818. http://dx.doi.org/10.1007/s10854-024-13557-6
• Tiwari, A., Fernandes, R. S., Dey, N., and Kanungo, S. (2024). Comparative Analysis of the Hydrazine Interaction with Arylene Diimide Derivatives: Complementary Approach Using First Principles Calculation and Experimental Confirmation. Langmuir, 40(21), 10966–10979. http://doi.org/10.1021/acs.langmuir.4c00331
• Bahadursha, N., Palepu, J., Tiwari, A., Chakraborty, S., and Kanungo, S. (2024). Energy band engineering in GaS/InS and GaSe/InS van der Waals bilayers by interlayer stacking design and applied vertical electric field - An ab-initio theoretical calculation based approach. Materials Science in Semiconductor Processing, 108, 108538. https://doi.org/10.1016/j.mssp.2024.108538
• Bahadursha, N., Bansal, G., Tiwari, A., Bhattacharjee, A., and Kanungo, S. (2024). Janus Molybdenum Di-Chalcogenides Based van der Waals Bilayers for Supercapacitor Electrode Design- Effects of Interlayer Stacking Orientations on Quantum Capacitance. Physica E: Low-dimensional Systems and Nanostructures, 159, 115936. https://doi.org/10.1016/j.physe.2024.115936
• Bansal, G., Tiwari, A., Majumdar, B., Mukhopadhyay, S. C., and Kanungo, S. (2024). Catalytic Metal‐Gated Nano‐Sheet Field Effect Transistor and Nano‐Sheet Tunnel Field Effect Transistor Based Hydrogen Gas Sensor‐A Design Perspective. Advanced Theory and Simulations, 7, 2301031. https://doi.org/10.1002/adts.202301031
• Tiwari, A., Singh, A., Bahadursha, N., Das, S., Chakraborty, S., and Kanungo, S. (2024). Theoretical insight on the effect of middle layer specifications on electronic properties of SnS2/MX2/SnS2 Trilayer heterostructure (M = Mo, W; X = S, Se, Te). Computational Materials Science, 232, 112635. https://doi.org/10.1016/j.commatsci.2023.112635
• Tiwari, A., Bahadursha, N., Chakraborty, S., and Kanungo, S. (2023). Influence of ‘Period Four’ Transition Metal Doping in Graphene on Adsorption and Transduction Characteristics for CO Gas- A Detailed Ab-initio Perspective. Physica Scripta, 99, 015922. https://doi.org/10.1088/1402-4896/ad1378
• Tiwari, A., Bansal, G., Mukhopadhyay, S. J., Bhattacharjee, A., and Kanungo, S. (2023). Quantum capacitance engineering in boron and carbon modified monolayer phosphorene electrodes for supercapacitor application: A theoretical approach using ab-initio calculation. Journal of Energy Storage, 73, 109040. https://doi.org/10.1016/j.est.2023.109040
• Ramya, K., Tiwari, A., Sidhartha, P. N., Kanungo, S., and Chappanda, K. N. (2023). 2D tungsten di-selenide nano-flakes for selective dopamine sensing. IEEE Sensors Journal, 23,  25680-25688. https://doi.org/10.1109/JSEN.2023.3315227
• Tiwari, A., Apte, A. A., Dyavadi, S. K., Balaji, E. S. K., Bahadursha, N., and Kanungo, S. (2023). Surface-engineered phosphorene using boron and arsenic doping/Co-doping for Co-optimizing the adsorption stability, transduction, and recovery of CO, NO, and SO gases–A density functional theory perspective. Materials Today Communications, 36, 106627. https://doi.org/10.1016/j.mtcomm.2023.106627
• Mandal, S., Chowdhury, B. N., Tiwari, A., Kanungo, S., Rana, N., Banerjee, A., and Chattopadhyay, S. (2023). VLS-grown stable ST12-Ge thin film on Si substrate: A study on strain-induced band engineering. Journal of Materials Science, 58, 11159. https://doi.org/10.1007/s10853-023-08724-9
• Tiwari, A., Bahadursha, N., Chakraborty, S., Das, S., and Kanungo, S. (2023). Carbon monoxide adsorption on different sub-lattice sites of nitrogen and phosphorous doped and Co-doped germanene-a first principle study. Physica E: Low-dimensional Systems and Nanostructures, 151, 115746. https://doi.org/10.1016/j.physe.2023.115746
• Rameshan, R., Tiwari, A., Kanungo, S., and Roy, S. (2023). Rags to Riches: Meliorating the Electrocatalytic Reduction of Nitrate to Ammonia over Cu-Based Nanoalloys. Inorganic Chemistry, 62(25), 9934–9944. https://doi.org/10.1021/acs.inorgchem.3c01074
• Fernandes, R. S., Tiwari, A., Kanungo, S., and Dey, N. (2023). Formation of stable naphthalenediimide radical anion: Substituent-directed synergistic effects of hydrogen bonding and charge transfer interactions on chromogenic response towards hydrazine. Journal of Molecular Liquids, 387, 122238. https://doi.org/10.1016/j.molliq.2023.122238
• Adepu, V., Tathacharya, M., Fernandes, R. S., Tiwari, A., Siraj, S., Kanungo, S., Dey, N., and Sahatiya, P. (2023). Perylene Diimide (PDI) based Flexible Multifunctional Sensor Design for Personal Healthcare Monitoring-A Complementary Approach Involving Experimental and Theoretical Investigations. Advanced Materials Technologies, 8, 2201633. https://doi.org/10.1002/admt.202201633
• Bahadursha, N., Tiwari, A., Chakraborty, S., and Kanungo, S. (2023). Theoretical investigation of the structural and electronic properties of bilayer van der Waals heterostructure of Janus molybdenum di-chalcogenides–Effects of interlayer chalcogen pairing. Materials Chemistry and Physics, 297, 127375. https://doi.org/10.1016/j.matchemphys.2023.127375
• Polumati, G., Tiwari, A., Kolli, C. S. R., Kanungo, S., Bugallo, A. D. L., and Sahatiya, P. (2023). CVD-Grown MoS 2-Monolayer-Based Ultrasensitive Human Breath Sensor: Experimental and Theoretical Study. IEEE Sensors Letters, 7(2), 1–10. https://doi.org/10.1109/LSENS.2023.3241329
• Tiwari, A., Fernandes, R. S., Dey, N., and Kanungo, S. (2023). Site-specific ammonia adsorption and transduction on a naphthalimide derivative molecule: A complementary analysis involving ab initio calculation and experimental verification. Physical Chemistry Chemical Physics, 25, 17021–17033. https://doi.org/10.1039/D3CP01373A
• Tiwari, A., Bahadursha, N., Palepu, J., Chakraborty, S., and Kanungo, S. (2023). Comparative analysis of Boron, nitrogen, and phosphorous doping in monolayer of semimetallic Xenes (Graphene, Silicene, and Germanene)-A first principle calculation-based approach. Materials Science in Semiconductor Processing, 153, 107121. https://doi.org/10.1016/j.mssp.2022.107121
• Tiwari, A., Chauhan, M. S., and Sharma, D. (2022). Fluorination of 2, 5-diphenyl-1, 3, 4-oxadiazole enhances the electron transport properties for OLED devices: A DFT analysis. Phase Transitions, 95(12), 888–900. https://doi.org/10.1080/01411594.2022.2129051
• Palepu, J., Anand, P. P., Parshi, P., Jain, V., Tiwari, A., Bhattacharya, S., Chakraborty, S., and Kanungo, S. (2022). Comparative analysis of strain engineering on the electronic properties of homogenous and heterostructure bilayers of MoX2​ (X= S, Se, Te). Micro and Nanostructures, 168, 207334. https://doi.org/10.1016/j.micrna.2022.207334
• Tiwari, A., Palepu, J., Choudhury, A., Bhattacharya, S., and Kanungo, S. (2022). Theoretical analysis of the NH3​, NO, and NO2​ adsorption on boron-nitrogen and boron phosphorous co-doped monolayer graphene-A comparative study. FlatChem, 34, 100392. https://doi.org/10.1016/j.flatc.2022.100392
• Bokka, N., Adepu, V., Tiwari, A., Kanungo, S., and Sahatiya, P. (2022). A detailed comparative performance analysis of the Transition Metal Di-chalcogenides (TMDs) based strain sensors through experimental realisations and first principle calculations. FlatChem, 32, 100344. https://doi.org/10.1016/j.flatc.2022.100344
• Srivastava, A. K., Srivastava, H., Tiwari, A., and Misra, N. (2022). X (CH3) k+ 1+ superalkali cations (X= F, O and N) with methyl ligands. Chemical Physics Letters, 790, 139352. https://doi.org/10.1016/j.cplett.2022.139352
• Tiwari, A., Tiwari, G., Prasad, R., and Sharma, D. (2022). Electro-optical, electronic and conformational transitions of interstellar alkyl molecules at different temperatures: An ab-initio study. Current Research in Green and Sustainable Chemistry, 5, 100235. https://doi.org/10.1016/j.crgsc.2021.100235
• Palepu, J., Tiwari, A., Sahatiya, P., Kundu, S., & Kanungo, S. (2022). Effects of artificial stacking configurations and biaxial strain on the structural, electronic and transport properties of bilayer GaSe-A first principle study. Materials Science in Semiconductor Processing, 137, 106236. https://doi.org/10.1016/j.mssp.2021.106236
• Tiwari, A., and Kumar, B. (2022). Impact of Different Anode Materials on Performance of Organic Light Emitting Diodes. International Journal of Thin Films Science and Technology, 11, 207–211. http://dx.doi.org/10.18576/ijtfst/110208