multi-scale 2D materials simulation

Before I entered the world of perovskites, my research journey began with 2D materials: fragile, atom-thin crystals where a single dopant or defect can completely reshape their behaviour. My early projects in Prof. Jianhua Hao’s group shaped how I think about materials, deepened my love for simulation, and taught me how theory and experiment speak to each other.

Lanthanide-doped MoS₂: my first research story

My very first research project as an MPhil student explored the near-infrared emission of Er³⁺-doped MoS₂ nanosheets.

I still remember the excitement (and fear!) of walking into the CVD lab for the first time. I learned how to grow monolayer MoS₂ by myself — adjusting temperatures, experimenting with precursors, and analysing the resulting nanosheets. Although I would later become fully absorbed in computational work, these early hands-on experiments helped me understand what real materials look like beyond an energy diagram.

In parallel, I began simulating the relaxed structure and electronic properties of Er-doped MoS₂ using first-principles calculations. This was the moment I realised how strongly I am drawn to explaining why materials behave the way they do. Modelling gave me a kind of clarity and control that I couldn’t find in the lab.

This project became my first publication in APL and marked the beginning of my identity as a computational materials researcher.

Molecular dynamics and black phosphorus

Shortly after finishing my MPhil, I was invited to join a collaborative project studying the growth mechanism of black phosphorus. This project pushed me outside my comfort zone and introduced me to classical molecular dynamics — a completely different simulation toolbox.

My role was to model the atomic-level growth process and reveal why certain conditions lead to stable, large-area black phosphorus sheets. These simulations helped interpret the experimental observations and ultimately contributed to a breakthrough: the first successful centimeter-scale growth of black phosphorus, published in Nature Materials.

Collaborations across the 2D materials world

Beyond these main projects, I was fortunate to collaborate with colleagues on a diverse set of 2D systems — MXenes, TMDs, layered perovskite-related materials, and more. Each project taught me how to adapt to new materials, work with different collaborators, and use simulation as a bridge between theory and experiment.

A particularly meaningful collaboration was working with Prof. Ran Ding, who at that time was a postdoc in our group. Together, we investigated 2D perovskites and produced two publications in Advanced Materials and Materials Today Physics. These collaborations planted the seed that eventually led me to the field of hybrid perovskites, and ultimately shaped my PhD journey.