Physicochemical Characterization of a New 2D Semiconductor Carbon Allotrope, C16: An Investigation via Density Functional Theory and Machine Learning-based Molecular Dynamics

Abstract

This study comprehensively characterizes, with suggested applications, a novel two-dimensional carbon allotrope, C${}_{16}$, using Density Functional Theory and machine learning-based molecular dynamics. This nanomaterial is derived from naphthalene and bicyclopropylidene molecules, forming a planar configuration with sp${}^2$ hybridization and featuring 3-, 4-, 6-, 8-, and 10-membered rings. Cohesive energy of \SI{-7.1}{\electronvolt/atom}, absence of imaginary frequencies in the phonon spectrum, and the retention of the system's topology after ab initio molecular dynamics simulations confirm the structural stability of C${}_{16}$. The nanomaterial exhibits a semiconducting behavior with a direct band gap of \SI{0.59}{\electronvolt} and anisotropic optical absorption in the $y$ direction. Assuming a complete absorption of incident light, it registers a power conversion efficiency of \SI{13}{\percent}, demonstrating relatively good potential for applications in solar energy conversion. The thermoelectric figure of merit ($zT$) reaches 0.8 at elevated temperatures, indicating a reasonable ability to convert a temperature gradient into electrical power. Additionally, C${}_{16}$ demonstrates high mechanical strength, with Young's modulus values of \SI{500}{\giga\pascal} and \SI{630}{\giga\pascal} in the $x$ and $y$ directions, respectively. Insights into the electronic, optical, thermoelectric, and mechanical properties of C${}_{16}$ reveal its promising capability for energy conversion applications.

22 pages