(4fm) Harnessing Computational Techniques for Next-Generation Sustainable Energy Storage and Optoelectronic Materials

Research Interests

Computational chemistry leverages computer simulations to understand and predict chemical phenomena. My research focuses on utilizing advanced computational techniques to explore molecular interactions, reaction mechanisms and material properties. Specifically, I concentrate on two main areas: (1) novel materials for energy storage and (2) optoelectronic materials for energy generation.

Over the past decade, I have honed my skills in computational chemistry, particularly in molecular dynamics (MD) and its application to electrochemistry. With over ten years of experience, I have designed and managed research projects during my Ph.D., collaborating with various labs. My doctoral research involved using MD simulations to characterize the ionic solvation of chloride-containing magnesium electrolytes for rechargeable magnesium batteries. I utilized large-scale all-atom simulations to study these systems under an external electric field, examining the roles of anions and solvents. During my master's, I worked on the acid-catalyzed conversion of glucose to 5-hydroxymethylfurfural (HMF) using MD simulations. Currently, I am applying ChIMES, a novel physics-informed machine-learning framework developed in the Lindsey Lab, to fit quantum-accurate interatomic potentials, studying gas separation selectivity of zeolite membranes and solvent-perovskite interactions during solvent processing of cesium lead halide perovskites. I have published nine journal articles, with three as the first author. My long-term goal is to continue advancing research in computational chemistry, pushing the boundaries of what we can achieve and applying these discoveries to solve real-world problems.

1. Novel Materials for Energy Storage: Post Lithium Materials for Future Batteries

The higher charge density, lower cost, and relative stability of rechargeable magnesium batteries (RMBs) compared to lithium-ion batteries drive their development. However, at electrode/electrolyte interfaces (Solid-Electrolyte Interfaces, SEIs), the high charge density of Mg²⁺ ions trigger the formation of ion-impermeable deposits by reacting with solvent molecules and other additives. Current approaches to developing RMBs involve modifying both the electrode and electrolyte. Ideal electrolytes need to remain stable against reductive reactions at the SEI, facilitate Mg²⁺ mobility with low overpotential during deposition, and be non-corrosive and inflammable.

Ethereal solvents containing magnesium halide salts are promising, as magnesium salts mixed with MgCl₂ have shown reduced SEI formation by altering the primary charge carriers, which include various electroactive species (EAS) formed from the Mg-halide system. The type of EAS present is influenced by factors such as salt stoichiometry, solvent type, and electrolyte concentration. Larger ionic architectures formed by anion-bridged ionic agglomerations of different EAS have increased the number of side reactions, complicating the mapping of reactive pathways leading to SEI formation. Understanding SEI is crucial for controlling battery performance and developing commercially viable RMBs. Current studies focus on solvent-assisted deposition mechanisms on the anode surface, as the complexity of SEI makes it challenging to characterize the exact chemistry and account for SEI-affected deposition. Consequently, research is turning toward artificial SEIs, which are protective layers on the anode that control interfacial chemistry and reduce unwanted by-products. Various artificial SEIs, including coatings of Mg-containing salts like MgF₂ and MgI₂, and hybridized mixtures such as MgTFSI₂ with polyacetonitrile (PAN), have shown significant success. Developing a framework to evaluate chemical stability, ionic transport, and mechanical stability of these materials can aid in designing and screening electrolytes, electrodes, and artificial coatings.

The aim of this project is to demonstrate effective control over battery electrochemistry for reliable performance in rechargeable batteries, using a multi-pronged approach involving interface chemistry and machine-learned potentials based on atomistic modeling.

2. Engineering of Robust Perovskites for Next Generation Photovoltaics and Optoelectronics

Renewable energy and energy consumption efficiency are the “twin pillars” of a sustainable energy economy. From photovoltaics (PVs) to light-emitting diode (LED) lighting/displays, various technologies have been developed to overcome the ongoing engineering challenge of making renewable energy and energy efficiency economically viable. However, high fabrication costs impede their practical applications. For instance, solar energy accounts for only 1.5% of the world’s electricity production due to the higher costs of electricity produced by PVs compared to fossil fuels. Thus, there is an urgent need to develop low-cost and high-efficiency PV and LED technologies to enable a large-scale commercial uptake of these technologies. Initially, research focused on organic-inorganic hybrid perovskites, but their relatively poor stability has led to a shift towards the more stable cesium-based inorganic lead halide perovskites. While inorganic perovskites offer high conversion efficiency compared to silicon-based materials, they suffer from rapid degradation in the presence of water and relatively poor thermal stability.

Although perovskites show great promise for large-scale uptake of PVs and LEDs, they are prone to chemical decomposition under normal operating conditions. Their actual lifetimes are limited to about several years, much shorter than the required 25-year operation for commercial PV panels and 14-year operation for LED lights. Recent studies suggest that modifying synthesis protocols, such as solution-processing, can enhance material stability, yet the underlying nucleation mechanisms remain poorly understood. Although solution-processing is theoretically highly tunable, the multitude of chemical compounds involved in perovskite synthesis complicates the optimization of governing conditions.

Consequently, material stability is a bottleneck for the development of robust and efficient perovskites, from the laboratory scale to practical use, essential for the paradigm shift in energy production and consumption. This project aims to address this key issue by understanding and improving the stability of perovskite materials.

Teaching Interests

I grew up in an extremely competitive education system that prioritized information-based knowledge and tested students' understanding through singular examinations. University education was a breath of fresh air, promoting my interests and encouraging questions, which has become a core facet of my teaching approach. The encouragement given by my lecturers to question every topic and promote research to form informed conclusions is what I remember most fondly of my university days. It was during this time that my interest in teaching was piqued. Consequently, a major direction for my teaching approach is the holistic development of students around the course topics to help make the subject approachable. As a future Assistant Professor, I eagerly anticipate teaching a diverse range of undergraduate courses, particularly in thermodynamics, physical chemistry, and computational modeling.

I have served as a TA for multiple courses during my graduate school years. I taught Materials Characterization and Modeling at both IIT-Bombay and Monash University, where I overcame different real-life teaching challenges. At IIT-Bombay, I improved my interactions with students from various socio-economic backgrounds and dealt with significant language barriers. At Monash, I managed large class sizes of over 80 students and adapted to pandemic-enforced remote learning, developing a flexible teaching style applicable to various scenarios. Additionally, I taught the Modeling of Materials course at Monash University, assisting students during classes and office hours, mentoring final project submissions, grading assignments and exams, and conducting oral examinations.

In summary, my passion for teaching is rooted in a genuine desire to impart knowledge, inspire curiosity, and support my students' personal and professional growth. I am dedicated to creating an engaging and collaborative learning environment where students can thrive academically and pursue rewarding careers.