Physicochemical Characterization of a New 2D Semiconductor Carbon Allotrope, C16: An Investigation via Density Functional Theory and Machine Learning-based Molecular Dynamics
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| Format: | Preprint |
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2025
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| _version_ | 1866909538361278464 |
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| author | Lima, Kleuton A. L. Alves, Rodrigo A. F. Moujaes, Elie A. Dias, Alexandre C. Galvão, Douglas S. Pereira Jr, Marcelo L. Ribeiro Jr, Luiz A. |
| author_facet | Lima, Kleuton A. L. Alves, Rodrigo A. F. Moujaes, Elie A. Dias, Alexandre C. Galvão, Douglas S. Pereira Jr, Marcelo L. Ribeiro Jr, Luiz A. |
| contents | 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. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2503_11796 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Physicochemical Characterization of a New 2D Semiconductor Carbon Allotrope, C16: An Investigation via Density Functional Theory and Machine Learning-based Molecular Dynamics Lima, Kleuton A. L. Alves, Rodrigo A. F. Moujaes, Elie A. Dias, Alexandre C. Galvão, Douglas S. Pereira Jr, Marcelo L. Ribeiro Jr, Luiz A. Materials Science Mesoscale and Nanoscale Physics 00-XX J.2; I.6 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. |
| title | Physicochemical Characterization of a New 2D Semiconductor Carbon Allotrope, C16: An Investigation via Density Functional Theory and Machine Learning-based Molecular Dynamics |
| topic | Materials Science Mesoscale and Nanoscale Physics 00-XX J.2; I.6 |
| url | https://arxiv.org/abs/2503.11796 |