Two-dimensional graphene-like g- and β-XC7 (X = B, Al, N, P, and Ge) sheets: structural and electronic properties

• Published in: Theoretical chemistry accounts 2022-09, Vol.141 (9), Article 44
• Main Authors: Majidi, Roya, Rabczuk, Timon
• Format: Article
• Language: English
• Subjects: Atomic properties; Atomic/Molecular Structure and Spectra; Chemistry; Chemistry and Materials Science; First principles; Graphene; Inorganic Chemistry; Nanoelectronics; Nanotechnology devices; Organic Chemistry; Physical Chemistry; Regular Article; Sheets; Theoretical and Computational Chemistry
• ISSN: 1432-881X; 1432-2234
• DOI: 10.1007/s00214-022-02906-5

The structural and electronic properties of X C 7 ( X  = B, Al, N, P, Ge) sheets were investigated through first-principles calculations. Two types of graphene-like sheets named g- and β-XC 7 with honeycomb lattice structures were considered. Their cohesive energies indicate that these sheets are energetically favorable. Both g- and β-XC 7 sheets were found to have good stabilities. The results indicate that g-GeC 7 and β-GeC 7 sheets, as well as g-SiC 7 and β-SiC 7 sheets, are semiconductors. Their band gaps are dependent on the arrangement of Ge and C atoms. For X  = B, Al, N, and P, the g- and β-XC 7 sheets are predicted to have metallic properties. Our results show that graphene-like XC 7 sheets with proper electronic properties may be good candidates for applications in modern and future nanoelectronic devices.