Research

We utilize computational methods to explore the concept of structure-driven properties in various materials, aiming to realize the next-generation semiconductor devices. Topics of interest covers electronic, magnetic, and optical properties arising from quantum mechanical principles. 

Discovery of emergent properties in complex oxides for neuromorphic computing devices

Emergent properties such as metal-insulator transitions (MIT) or ferroelectricity can implement memory function in logical unit, realizing the neuromorphic devices.  Such properties originate from the electronic correlations, where the intricate interplay of various degrees of freedom needs to be disentangled.  For this goal, we analyze electronic structure of materials we re-discover hidden properties in existing complex oxides.

Materials informatics for prediction of novel chemical compounds

Materials properties are originated from their atomic/electronic structures. By capturing the trends in different materials,  we are able to predict the properties without individual investigations. By leveraging the materials database and structural descriptors,  we  predict the structures yet to be identified, accelerating the materials discovery.

Structural disorder in halide perovskites for optoelectronic devices

The atomic structure of halide perovskites containing organic entities exhibit dynamic disorder, which sensitively affect the performance of optoelectronic applications such as light-emitting devices and photovoltaic cell. Given that the structural complexities are beyond range of explicit computation, we formulate the properties of halide perovskites by directly encoding the atomic coordinates of constituent atoms and molecules.

Discovery of spin qubits by controlling point-defect in materials

Transition metal (M) defects are promising candidates for qubits, because the localized electrons may devise singlet/triplet states whose spin state can be magnetically controlled. The desired criteria of qubit include decoherence time and photoluminescence, where the interaction between host materials and the M-center also plays a critical role. Thus the search for qubit materials involves considerations of both defects and host materials, where expanding the range of materials with M-centers is the major objective of this exploration.