Two-dimensional and nano-structured materials

Computational discovery of 2D nitrides guided by experiments. For example, recent investigations have shown the formation of 2D GaN in-between a SiC substrate and a graphene layer. Computational investigations aim to understand how the 2D GaN forms in this system and how the graphene layer aids in the formation of 2D GaN. Studies also aim to investigate other group III-V nitrides such as InN and AlN and their formation in the SiC-graphene system.

Computational characterization of transition metal dichalcogenides (TMDs) and first principle study of interfacial structure of perovskite oxides thin film. As for TMDs, the objective of this work is to validate stability of doped monolayer structure and quantify the role of dopants on the structure-property relationships in 2D C-doped (Mo/W)S2 materials. As for perovskite oxides thin films, I am studying crystal structures of the thin films influenced by various substrates. The properties of thin films, including ferroelectricity, (anti-)ferromagnetism and electronic structures, are investigated.