title: 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.
authors.affiliation: CICFIM-Facultad de Ciencias Físico-Matemáticas, Universidad Autónoma de Nuevo León, San Nicolás de los Garza, NL 66450, Mexico. tlahuicef@gmail.com.
authors.forename: J J
authors.initials: JJ
authors.lastname: Quijano-Briones
authors.forename: H N
authors.initials: HN
authors.lastname: Fernández-Escamilla
authors.forename: A
authors.initials: A
authors.lastname: Tlahuice-Flores