Computational Design of Optical and Ferroelectric Materials

A core focus of my research is the computational investigation of materials with exceptional optical and ferroelectric properties. By using first-principles modeling, I can predict and understand how a material's atomic structure gives rise to its function, guiding the experimental design of next-generation technologies for data communication, storage, and energy-efficient electronics.

My work in nonlinear optics involves materials that interact with light in unique, intensity-dependent ways. I have performed a detailed computational analysis of the second-order nonlinear optical properties of monolayer transition-metal dichalcogenides (TMDs). This research extends to more complex structures, such as Janus metal dichalcogenide monolayers, where I have investigated the angular dependence of their nonlinear optical response. To support this research, I have also contributed directly to the development of the renowned first-principles code ABINIT, specifically enhancing its capabilities for analyzing nonlinear optical properties. My research in this area also includes analyzing the optical response of bulk materials like ZnSe containing d-orbital defects.

In the field of ferroelectrics, my current research aims to provide a fundamental, first-principles understanding of the structure and polarization in emerging nitride systems. This work, currently in preparation, focuses on promising materials such as AlScN, ScGaN, and AlScGaN, which are critical for developing advanced sensors, actuators, and memory devices.