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This project is a systematic study regarding the discovery and design of nanomaterials with potential applications in electronic devices. It reveals several promising candidates such as a new phase of transition metal dichalcogenides and the two-dimensional ionic boron sheet with novel electronic properties, which enrich the family of two-dimensional materials. The comprehensive calculations would also be a good guidance for the experimental realisation in the near future

Computational Exploration of Structure and Electronic Functionality in Nanoscale Materials