Intriguing features of Dirac cones in phagraphene with site specific doping

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

“…The DOS peaks in the near Fermi region arise mainly due to $$p_z$$ orbitals (Figure 3b) of carbon atoms. [ 28,49 ] Here, the empty state and the occupied state peaks are denoted as P's and Q's, respectively.…”

“…Recently, dynamically stable B‐N co‐doped phagraphene configurations (Structure A, B, C) have been proposed and the emergence of Dirac cone in the band spectra defines semimetallic characteristics of the structures. [ 49 ] For structure A, boron has been doped at C 1 position and nitrogen at C 6 position, preserving the reflection symmetry. The percentage of doping has been increased for structure B (20%) by additional B‐N co‐doping at $$C1^{\prime }$$ and $$C6^{\prime }$$ positions (Figure 1).…”

“…Phagraphene exhibits semi‐metallic band structure along with asymmetric Dirac cone along the $$Y-\Gamma$$ direction. [ 20,49 ] Previous study regarding ab initio MD analysis of phagraphene dictates that the structure retains its potential morphology without any significant distortions up to a temperature of 1000 K. [ 33 ] That is why we have checked TE variations of phagraphene at room temperature as well as at some higher temperature regime. In this numerical computations, electrical conductivity (σ) and electronic part of thermal conductivity ($$\kappa _e$$) depends on τ, whereas Seebeck response is independent of τ.…”

“…Recently, it has been proposed that site‐specific boron (B) and nitrogen (N) co‐doping in phagraphene shift the position of the Dirac cones toward the more symmetric Y point. [ 49 ] Enhanced Fermi velocities have been observed as well for the co‐doped structures. An analytical result based on real space decimation technique has been developed to locate the positions of Dirac cones in the band spectra that are consistent with DFT.…”

“…An analytical result based on real space decimation technique has been developed to locate the positions of Dirac cones in the band spectra that are consistent with DFT. [ 49 ] This suggests that B‐N doping plays an important role in tailoring the electronic properties of phagraphene sheet. It is well known that the electronic nature of band spectra has a crucial role to play in the energy dependent optical properties.…”