Calculation of Structural, Electronic, Optical, Dynamic and Thermoelectric Properties of Monolayer made of Carbon and Nitrogen

In this research, using the Win2k software based on the Cohen–Sham equations and applying the density functional theory with the help of the full potential linearized augmented plane wave method (FP-LAPW), the dynamic, electronic, optical and thermoelectric parameters of the C 5 N monolayer have been physically investigated. The results of electronic properties calculations indicate that the C 5 N monolayer has metallic and nonmagnetic properties. The maximum absorption of higher energies occurs at the energy of 11.98 eV in the [Formula: see text] direction. In the [Formula: see text] direction, the peaks are evident in the range of the visible light region at energies of 1 eV and 3 eV while no peak is observed in the visible light region in the [Formula: see text] direction. In addition, the phonon dispersion diagram is calculated by the linear response approach along the symmetric points for this structure. The outcomes provide no negative modes in the phonon spectrum, expressing that these structures are dynamically in equilibrium. The use of Boltzmann transfer theory with the relaxation time approximation to investigate the thermoelectric properties of the C 5 N monolayer reveals that the low Seebeck coefficient and the increase of thermal conductivity by increasing temperature leads to a very small ZT for the above monolayer. The minimum value of the Seebeck coefficient at the temperature of 300 K is −45 [Formula: see text]V/K, and with increasing temperature, it exhibits an upward trend to reach −17 [Formula: see text]V/K under a temperature of 600 K, meaning that the low value of the Seebeck coefficient (less than 100 [Formula: see text]V/K) is in agreement with the metallic nature of this monolayer. The metallic property of this structure is considered an important feature in fabricating electrodes (batteries).