Doped penta-graphene and hydrogenation of its related structures: a structural and electronic DFT-D study

Abstract

The structure of penta-graphene (penta-C), an irregular pentagonal two-dimensional (2D) structure, has been predicted recently. In this communication we carried out a dispersion-corrected density functional theory (DFT-D) study of the penta-C doped with Si, Ge and Sn atoms and its related hydrogenated penta-C structures (H–penta-C–X). We predict various new structures as thermally stable based on Born–Oppenheimer molecular dynamics (BOMD) calculations. Moreover, their dynamical stability is attested by phonon dispersions spectra. In general, we found that the bandgap value of doped structures reduces, while H–penta-C–X show large bandgap values. This feature can be exploited for potential uses of hydrogenated doped-penta-C structures as dielectric layers in electronic devices.