Photoelectronic properties for heteroatom derivatives of graphdiyne monolayer sheet

The 2D graphdiyne (GDY) monolayer sheet has a tunable all-carbon structure, which makes it a good candidate for improving the characteristics of photoelectronic applications. In this work, we have investigated the band modulating methods that can be implemented in the GDY monolayer sheet, and explored the photoelectronic properties of the relative derivatives using density functional theory. Results have shown that heteroatom doping, nanoribbon cutting, and defect involvement can effectively modulate the bandgap of the pure GDY sheet at an accurate level of about 0.1 eV without importing a negative influence on carrier transporting or light-absorbing capability of the material, and the methods can also be rationally combined. Some GDY derivatives show the properties of semimetal and conductor, rather than semiconductors. The comprehensive investigation gives an expression of the charming physicochemical properties of the GDY monolayer sheet and its derivatives, indicating that they could be highly promising candidates for the design of novel photoelectronic devices.