Computational exploration of structure and electronic functionality in nanoscale materials

摘要

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.