Tuning the Electronic Bandgap of Penta-Graphene from Insulator to Metal Through Functionalization: A First-Principles Calculation.

Abstract

We performed first-principles density functional theory (DFT) calculations to numerically investigate the electronic band structures of penta-graphene (PG), a novel two-dimensional carbon material with a pentagonal lattice structure, and its chemically functionalized forms. Specifically, we studied hydrogenated PG (h-PG), fluorinated PG (f-PG), and chlorinated PG (Cl-PG). We used the generalized gradient approximation (GGA) and the hybrid Heyd-Scuseria-Ernzerhof (HSE06) exchange-correlation functional in the DFT-based software VASP to capture electronic properties accurately. Our results indicate that hydrogenation and fluorination increased the indirect bandgap of PG from 3.05 eV to 4.97 eV and 4.81 eV, respectively, thereby effectively transforming PG from a semiconductor to an insulator. In contrast, we found that chlorination closed the bandgap, thus indicating the metallic behavior of Cl-PG. These results highlight the feasibility of tuning the electronic properties of PG through functionalization, offering insight into designing new materials for nanoelectronic applications.