First-Principles Studies of Three Pristine and BN-Doped Graphyne Allotropes
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Abstract
The electrical and electronic characteristics of three graphyne allotropes (10-18-6 graphyne, 10-12-18-6 graphyne, and 12-14-18-6 graphyne) were examined based on first-principles calculations using the generalized gradient approximation. The changes in system characteristics when carbon atoms were replaced with boron and nitrogen atoms were thoroughly investigated. The findings demonstrate that the positions of the doping atoms are strongly related to the band gap of doped graphyne. Meanwhile, band structure calculations also clearly reveal that the band gap can be adjusted via BN doping. The ability to regulate the band gap will increase the likelihood of the broad usage of these allotropes in nanoelectronic devices.
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