Research Paper: Investigation of Thermoelectric, Dynamical, Electron and Optical Properties of C3N Monolayer Using First Principles Calculations

Abstract

In this paper, the thermo-electric, phonon, electronic, and optical properties of the C3N monolayer have been investigated using the Wien2K computational code based on first principles calculations in the framework of the density functional theory. The study of electronic properties shows the behavior of non-magnetic semiconductors with an indirect gap with a value of 0.5 electron volts for this two-dimensional structure. Also, optical properties such as dielectric function, reflection, energy loss function, absorption coefficient, and optical conductivity are calculated. C3N monolayer is optically anisotropic in z and x direction, which according to the refractive index diagram leads to birefringence, which is a key parameter for this compound's linear optical performance. The results provide a fundamental understanding of the design of composite structures used in nanodevices based on two-dimensional advanced materials. The linear response approach along the symmetric points calculates the phonon dispersion diagram. The results indicate the absence of negative modes in the phonon spectrum, indicating that the structure is dynamically stable. Investigating the thermoelectric properties of the C3N monolayer using the semi-classical Boltzmann theory shows that this monolayer has a value coefficient (ZT) close to one at room temperature and temperatures lower than room temperature. As a result, it can be proposed as a candidate for thermoelectric applications.

Keywords

• density functional theory
• optical properties
• the c3n monolayer
• semiconductor