Optical and Thermoelectric Behavior of Phagraphene with Site‐Specific B‐N Co‐Doping

Abstract

AbstractPhagraphene is a theoretically predicted hybridized, se‐mimetallic allotrope of graphene. The semimetallic nature of phagraphene is robust against external strain and B‐N co‐doping. Being experimentally realized in a nanoribbon form, this is quite fascinating in the present scenario. In this theoretical study, optical and thermoelectric properties of phagraphene and its site‐dependent B‐N co‐doped analogous configurations are critically investigated employing density functional theory. As a consequence of inherent rectangular symmetry and direction‐dependent behavior of the structures, anisotropic optical responses are obtained. The strain‐induced optical responses further confirm these observations. Different positions of the optical peaks for distinct configurations lead to an elegant way of structural identifications. The absorption spectra of the structures reveal that low‐energy optical transitions take place due to orbitals. Besides, static dielectric constant and refractive index are enhanced for the co‐doped structures. Furthermore, the thermoelectric responses of the structures are explored by adapting the semi‐classical Boltzmann transport equation. Importantly, a significantly higher figure of merit has been perceived, which is quite uncommon among graphene allotropes.