ACTA

First-Principles Studies of Three Pristine and BN-Doped Graphyne Allotropes

Q. Wei^a, Q. Wang^a, X. Xie^a, X. Jia^a, Z. Wu^a, H. Yan^b, M. Zhang^c, M. Hu^a, X. Zhu^d
^aSchool of Physics, Xidian University, 710071 Xi'an, China
^bCollege of Chemistry and Chemical Engineering, Baoji University of Arts and Sciences, 721016 Baoji, China
^cCollege of Physics and Optoelectronic Technology, Baoji University of Arts and Sciences, 721016 Baoji, China
^dSchool of Information, Guizhou University of Finance and Economics, 550025 Guiyang, China

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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.

DOI:10.12693/APhysPolA.145.71
topics: graphyne, electronic properties, BN-doped, first-principles calculations