Two-dimensional carbon nitride C ₆ N nanosheet with egg-comb-like structure and electronic properties of a semimetal

Abstract

In this study, the structural, electronic and optical properties of theoretically predicted C₆N monolayer structure are investigated by means of Density Functional Theory-based First-Principles Calculations. Phonon band dispersion calculations and molecular dynamics simulations reveal the dynamical and thermal stability of the C₆N single-layer structure. We found out that the C₆N monolayer has large negative in-plane Poisson's ratios along both<i>X</i>and<i>Y</i>direction and the both values are almost four times that of the famous-pentagraphene. The electronic structure shows that C₆N monolayer is a semi-metal and has a Dirac-point in the BZ. The optical analysis using the random phase approximation method constructed over HSE06 illustrates that the first peak of absorption coefficient of the C₆N monolayer along all polarizations is located in the<i>IR</i>range of spectrum, while the second absorption peak occurs in the visible range, which suggests its potential applications in optical and electronic devices. Interestingly, optically anisotropic character of this system is highly desirable for the design of polarization-sensitive photodetectors. Thermoelectric properties such as Seebeck coefficient, electrical conductivity, electronic thermal conductivity and power factor are investigated as a function of carrier doping at temperatures 300, 400, and 500 K. In general, we predict that the C₆N monolayer could be a new platform for study of novel physical properties in two-dimensional semi-metal materials, which may provide new opportunities to realize high-speed low-dissipation devices.