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My research primarily focuses on sustainable energy storage materials, provides atomistic insights into structure-property relationships, and predicts new materials in solid collaboration with experimentalists. Here, I describe my contributions to different types of energy storage and other applied materials.
Li-ion Layered Oxide Cathodes
Layered oxides with the general formula LiMO2 (M = Ni, Co, Mn/Al) are widely used in Li-ion batteries.
Developed a Monte Carlo simulated annealing method within GULP to predict cation ordering in LiNi1-x-yCoxMnyO2(NCM).
Identified favourable dopant sites and local atomic ordering, aiding in materials optimization.
Demonstrated that minor doping enhances oxygen-lattice bonding, improving both structural stability and electrochemical performance.
Key Publications: npj Comput Mater (2018), J. Phys Chem C (2020), Energy Storage Mater. (2021)
Na-ion Layered Oxide Cathodes
Na-ion batteries offer cost and resource advantages but suffer from voltage hysteresis and phase instability.
Used advanced modelling to show that oxygen ions participate in redox reactions alongside transition metals.
Revealed mechanisms of molecular O2 formation and cation migration affecting phase evolution and voltage decay.
Key Publications: J. Mater Chem A (2025), Adv. Energy Mater. (2020)
MXene-Based Ion Intercalation and Membranes
MXenes are 2D materials promising for both energy storage and selective ion transport.
Resolved a longstanding debate by showing that anion intercalation is thermodynamically unfavorable in MXene.
In ZnBr2 flow batteries, MXene membranes showed selective proton transport.
Applied DFT and machine learning force fields to study ion intercalation and proton diffusion, aligning with experimental data.
Key Publications: J. Am. Chem. Soc. (2021), Chemrxiv (2025)
Semiconductor Quantum Dots and Nanowires
Explored nanoscale effects on electronic properties of II-VI and III-V semiconductor heterostructures.
Tuned band offsets in quantum dot heterojunctions via size and composition, relevant to photovoltaics.
Investigated strain-induced band alignment in III-V nanowires, validated by resonance Raman spectroscopy.
Extended studies to metal–semiconductor heterojunctions to probe interface electronic structures.
Key Publications: Int. J. Quantum Chem. (2023), J. Phys. Chem C (2016), Phys. Rev. B (2015).
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