Dr. Mahendiran Durairaj,
Electrochemical Power Sources Division, CSIR-Central Electrochemical Research Institute, Karaikudi, India.
Academy of Scientific and Innovative Research (AcSIR), Ghaziabad.
School of Science, RMIT Univeristy, Melbourne, Australia.
My research focuses on exploring the physicochemical properties of low-dimensional materials using first-principles Density Functional Theory (DFT) calculations. DFT serves as a powerful computational tool to gain fundamental insights into the structural, electronic, and energetic properties of materials, enabling their design for advanced applications. I have systematically investigated silicon carbide (SiC) nanostructures across different dimensional scales, including bulk (3D), nanosheets (2D), nanoribbons and nanotubes (1D), and nanoflakes (0D). My studies aim to understand the structure-property relationships that govern their performance in nanoelectronics, energy storage, and energy conversion. A key aspect of my research is the introduction of defects, which facilitates the formation of silicon–carbon dimers, thereby enhancing material properties for device applications. Additionally, I have proposed novel synthesis strategies for SiC nanotubes and nanocages, demonstrating unique pathways for their fabrication. Moving forward, I plan to extend my research to mixed-dimensional SiC nanostructures, investigating their hybrid properties and potential applications in next-generation nanodevices.
Mahendiran, D. and Murugan, P., 2022. The role of defects presenting in graphitic SiC sheets and their consequences in the exfoliation of layers–a first principles approach. Physical Chemistry Chemical Physics, 24(7), pp.4262-4269.
Dhandapani, H.N., Mahendiran, D., Karmakar, A., Devi, P., Nagappan, S., Madhu, R., Bera, K., Murugan, P., Babu, B.R. and Kundu, S., 2022. Boosting of overall water splitting activity by regulating the electron distribution over the active sites of Ce doped NiCo–LDH and atomic level understanding of the catalyst by DFT study. Journal of Materials Chemistry A, 10(34), pp.17488-17500.
Immanuel, P., Mahendiran, D., Ramachandran, K., Mary, A.J.R. and Mohan, C.R., 2022. Effect of fluorine doping on the structural and gas sensing property of V2O5 thin films. Materials Today: Proceedings, 68, pp.523-533.
Devi, P., Mahendiran, D. and Murugan, P., 2022. First principles study on thickness-dependent structural and electronic properties unveiling the growth and stability of 2D layered II–VI semiconducting compounds. Physical Chemistry Chemical Physics, 24(39), pp.24296-24305.
Jayachitra, S., Mahendiran, D., Ravi, P., Murugan, P. and Sathish, M., 2022. Highly conductive NiSe2 nanoparticle as a co-catalyst over TiO2 for enhanced photocatalytic hydrogen production. Applied Catalysis B: Environment and Energy, 307, p.121159.
Karmakar, A., Mahendiran, D., Madhu, R., Murugan, P. and Kundu, S., 2023. Bypassing the scaling relationship with spin selectivity: construction of Lewis base-functionalized heterostructural 2D nanosheets for enhanced oxygen evolution reaction. Journal of Materials Chemistry A, 11(30), pp.16349-16362.
Mahendiran, D. and Murugan, P., 2023. First-principles study of the formation of single-walled SiC nanotubes from bilayered SiC ribbons. Physical Review B, 107(20), p.205402.
Devi, P., Mahendiran, D., Ramanuja Srinivasan, S. and Murugan, P., 2023. First-Principles Study on Lithium Intercalation in Traditional Semiconductors Leading to Investigation of Structural Stability and Thermoelectric Properties of Their 2D Structures. ACS Applied Electronic Materials, 5(6), pp.3241-3250.
Mary, A.S., Murugan, C., Mahendiran, D., Murugan, P. and Pandikumar, A., 2024. Investigation of Mn incorporation into NiOOH electrocatalyst loaded on BiVO4 photoanode for enhanced photoelectrochemical water splitting: Experimental and theoretical approach. Materials Today Energy, 41, p.101541
Karmakar, A., Durairaj, M., Madhu, R., De, A., Dhandapani, H.N., Spencer, M.J. and Kundu, S., 2024. From Proximity to Energetics: Unveiling the Hidden Compass of Hydrogen Evolution Reaction. ACS Materials Letters, 6(7), pp.3050-3062.
Mahendiran, D., Murugan, P. and Spencer, M.J., 2025. Defective SiC Nanotubes: Promising Anode Materials for Alkali Metal Ion Batteries. ACS Applied Energy Materials, 8, 4, 2003-2010.
Mahendiran, D., Murugan, P. and Spencer, M.J., 2025. Reducing Deformation of Single-walled Defective Silicon Carbide Nanotubes Under Charge Injection: A First Principles Study. RSC Nanoscale.
