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

Abstract

Phagraphene is a theoretically predicted sp 2 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 p z 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.

Stone–Wales Decorated Phagraphene: A Potential Candidate for Supercapacitor Electrodes and Thermal Transport

“…In general, high SSA refers to the porosity of the structure, which in turn reduces the transport characteristics of the system. However, in Figure , we observe that the electrical conductivity is of the order of 10 20 Ω –1 m –1 s –1 , which is rather good compared to other 2D materials . Here, the electrical conductivity of PHR-graphene increases with an increasing temperature (K).…”

“…However, in Figure 7, we observe that the electrical conductivity is of the order of 10 20 Ω −1 m −1 s −1 , which is rather good compared to other 2D materials. 37 Here, the electrical conductivity of PHR-graphene increases with an increasing temperature (K). At room temperature (T = 300 K), the electrical conductivity of PHR-graphene is 2.23 × 10 20 Ω −1 m −1 s −1 (Figure 7).…”

“…Furthermore, we have observed that the Dirac cone persists even after boron (B)–nitrogen (N) codoping . However, enhanced optical properties and thermoelectric figure of merit have been observed for the codoped structures . Moreover, recent investigations indicate modified electronic and transport properties of phagraphene with defects and doping .…”

“…36 However, enhanced optical properties and thermoelectric figure of merit have been observed for the codoped structures. 37 Moreover, recent investigations indicate modified electronic and transport properties of phagraphene with defects and doping. 38 In addition, phagraphene quantum dots are potential candidates in drug delivery 39 and nonlinear optics.…”

Nonlinear optical response and characteristic Raman spectra of phagraphene quantum dots

“…Being realized experimentally, the importance of the structure has grown considerably over the years [44]. Exotic mechanical [45][46][47][48], transport [49][50][51][52] and thermoelectric [53] properties are reported for phagraphene structure. Significant modifications of the electronic properties are observed after adatoms doping and edge modifications.…”