Efficient doping of functionalized graphene and h-BN by molecular adsorption

• Published in: Physica scripta Vol. 99; no. 6; pp. 65920 - 65929
• Main Authors: Fu, Shiyang, Yang, Yuhan, Zhang, Mai, Gao, Nan, Wang, Qiliang, Li, Hongdong
• Format: Journal Article
• Language: English
• Published: IOP Publishing 01.06.2024
• Subjects: first principles calculation; functionalized graphene and BN; molecular adsorption; surface transfer doping
• ISSN: 0031-8949; 1402-4896
• DOI: 10.1088/1402-4896/ad406d

Abstract In this work, we investigate the structural and electronic properties of molecular acceptors and donors adsorbed on H/F-functionalized graphene and h-BN by using first principles calculation. Graphane adsorbed with acceptors show p -type doping features, and fluorographene with donors are n -type doping. On the other hand, both H- and F-functionalized BN adsorbed systems exhibit n -type doping. The different doping characteristics depend on the relative energy level alignment of the molecules and substrates, which determines the electron transfer direction. In addition, the bands of adatoms are close to the band edges of substrates near Fermi level (0.0004–0.113 eV), denoting the efficient doping for H/F-functionalized graphene and h-BN. These results provide important indications for designing novel two-dimensional materials with suitable doped characteristics for opto-electronics applications.