Quadrene: A Novel Quasi-2D Carbon Allotrope with High Carrier Mobility
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arXiv
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| Main Authors: | , , , , , , |
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| Format: | Preprint |
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2025
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| _version_ | 1866911323919482880 |
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| author | Lima, Kleuton A. L. Laranjeira, José A. dos S. Cavalcante, Neymar J. N. Martins, Nicolas F. Sambrano, Julio R. Galvão, Douglas S. Ribeiro Jr, Luiz A. |
| author_facet | Lima, Kleuton A. L. Laranjeira, José A. dos S. Cavalcante, Neymar J. N. Martins, Nicolas F. Sambrano, Julio R. Galvão, Douglas S. Ribeiro Jr, Luiz A. |
| contents | We present a comprehensive first-principles investigation of a novel carbon allotrope characterized by quasi-tetragonal atomic motifs and quasi-two-dimensional structural behavior. Structural analysis reveals an open framework composed of alternating diamond-like and square units, while thermodynamic assessments indicate a negative formation energy, suggesting high intrinsic stability. Phonon spectra confirm dynamical robustness, and \textit{ab initio} molecular dynamics simulations at 1000~K validate its thermal resilience. Furthermore, the system exhibits an indirect bandgap of 1.58 eV at the HSE06 level, anisotropic mechanical behavior, and a broadband optical response, reinforcing its potential for nanoelectronic and optoelectronic applications. The highly anisotropic mechanical behavior is characterized by an in-plane Young's modulus ranging from 80 to 550 GPa, depending on crystallographic direction. Additionally, the electronic transport properties exhibit pronounced anisotropy, with hole mobilities reaching up to 5.83 x 10^6 cm^2/V . s and electron mobilities up to 6.40 x 10^6 cm^2/V . s along different crystallographic directions, highlighting the material's potential for directionally selective nanoelectronic device applications. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2512_14911 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Quadrene: A Novel Quasi-2D Carbon Allotrope with High Carrier Mobility Lima, Kleuton A. L. Laranjeira, José A. dos S. Cavalcante, Neymar J. N. Martins, Nicolas F. Sambrano, Julio R. Galvão, Douglas S. Ribeiro Jr, Luiz A. Materials Science Mesoscale and Nanoscale Physics 00-XX I.2; J.6 We present a comprehensive first-principles investigation of a novel carbon allotrope characterized by quasi-tetragonal atomic motifs and quasi-two-dimensional structural behavior. Structural analysis reveals an open framework composed of alternating diamond-like and square units, while thermodynamic assessments indicate a negative formation energy, suggesting high intrinsic stability. Phonon spectra confirm dynamical robustness, and \textit{ab initio} molecular dynamics simulations at 1000~K validate its thermal resilience. Furthermore, the system exhibits an indirect bandgap of 1.58 eV at the HSE06 level, anisotropic mechanical behavior, and a broadband optical response, reinforcing its potential for nanoelectronic and optoelectronic applications. The highly anisotropic mechanical behavior is characterized by an in-plane Young's modulus ranging from 80 to 550 GPa, depending on crystallographic direction. Additionally, the electronic transport properties exhibit pronounced anisotropy, with hole mobilities reaching up to 5.83 x 10^6 cm^2/V . s and electron mobilities up to 6.40 x 10^6 cm^2/V . s along different crystallographic directions, highlighting the material's potential for directionally selective nanoelectronic device applications. |
| title | Quadrene: A Novel Quasi-2D Carbon Allotrope with High Carrier Mobility |
| topic | Materials Science Mesoscale and Nanoscale Physics 00-XX I.2; J.6 |
| url | https://arxiv.org/abs/2512.14911 |