Understanding intrinsic phonon thermal transport in two-dimensional γ-GeX (X = S, Se, Te) from first principles
Motivated by the recent experimental synthesis of a new hexagonal two-dimensional GeSe material, γ-GeSe, we systematically investigated the phonon transport properties of two-dimensional IV-VI compounds γ-GeS, γ-GeSe and γ-GeTe using first principles calculation and phonon Boltzmann transport equati...
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| Format: | Article |
| Language: | English |
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Elsevier
2023-06-01
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| Series: | Results in Physics |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2211379723003212 |
| _version_ | 1827936144195584000 |
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| author | Qiang Fan Jianhui Yang Yiding Liu Weibin Zhang HaiJun Hou Ning Wang |
| author_facet | Qiang Fan Jianhui Yang Yiding Liu Weibin Zhang HaiJun Hou Ning Wang |
| author_sort | Qiang Fan |
| collection | DOAJ |
| description | Motivated by the recent experimental synthesis of a new hexagonal two-dimensional GeSe material, γ-GeSe, we systematically investigated the phonon transport properties of two-dimensional IV-VI compounds γ-GeS, γ-GeSe and γ-GeTe using first principles calculation and phonon Boltzmann transport equation. We discussed the basic phonon transport properties, including phonon spectra, group velocity, relaxation time, Grüneisen parameter, scattering phase space, phonon mean free path, potential energy change with respect to atomic displacement, and electron localization function of the three compounds. The intrinsic phonon thermal conductivities of γ-GeX (X = S, Se, Te) are quite low due to the low phonon velocity and large phonon scattering rates. Among the three compounds, γ-GeSe gives the lowest thermal conductivity (4.73 W/mK, at room temperature). The relative atomic mass difference between Ge atom and Se atom for γ-GeSe is the smallest which gives decreasing both the phonon relaxation time and phonon mean free path. This behavior is demonstrated by correlating the phonon dispersion and scattering mechanism of each compound. Besides, the potential energy change with respect to atomic displacement and the distribution of electron localization indicating the anharmonicity of γ-GeSe. This work reveals the low thermal conductivity of the two-dimensional γ-GeX (X = S, Se, Te), shedding light on future study and adding additional feature for thermal applications of two-dimensional IV-VI material. |
| first_indexed | 2024-03-13T08:05:56Z |
| format | Article |
| id | doaj.art-148982a5a92a43a4a6d18c1202a5b02b |
| institution | Directory Open Access Journal |
| issn | 2211-3797 |
| language | English |
| last_indexed | 2024-03-13T08:05:56Z |
| publishDate | 2023-06-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Results in Physics |
| spelling | doaj.art-148982a5a92a43a4a6d18c1202a5b02b2023-06-01T04:35:53ZengElsevierResults in Physics2211-37972023-06-0149106528Understanding intrinsic phonon thermal transport in two-dimensional γ-GeX (X = S, Se, Te) from first principlesQiang Fan0Jianhui Yang1Yiding Liu2Weibin Zhang3HaiJun Hou4Ning Wang5School of New Energy Materials and Chemistry, Leshan Normal University, Leshan 614004, China; Leshan West Silicon Materials Photovoltaic and New Energy Industry Technology Research Institute, Leshan 614000, ChinaSchool of Mathematics and Physics, Leshan Normal University, Leshan 614004, China; Corresponding author.School of Mathematics and Physics, Leshan Normal University, Leshan 614004, ChinaCollege of Physics and Electronics Information, Yunnan Normal University, Kunming 650500, ChinaSchool of Materials Engineering, Yancheng Institute of Technology, Yancheng 224051, ChinaSchool of Science, Key Laboratory of High Performance Scientific Computation, Xihua University, Chengdu 610039, ChinaMotivated by the recent experimental synthesis of a new hexagonal two-dimensional GeSe material, γ-GeSe, we systematically investigated the phonon transport properties of two-dimensional IV-VI compounds γ-GeS, γ-GeSe and γ-GeTe using first principles calculation and phonon Boltzmann transport equation. We discussed the basic phonon transport properties, including phonon spectra, group velocity, relaxation time, Grüneisen parameter, scattering phase space, phonon mean free path, potential energy change with respect to atomic displacement, and electron localization function of the three compounds. The intrinsic phonon thermal conductivities of γ-GeX (X = S, Se, Te) are quite low due to the low phonon velocity and large phonon scattering rates. Among the three compounds, γ-GeSe gives the lowest thermal conductivity (4.73 W/mK, at room temperature). The relative atomic mass difference between Ge atom and Se atom for γ-GeSe is the smallest which gives decreasing both the phonon relaxation time and phonon mean free path. This behavior is demonstrated by correlating the phonon dispersion and scattering mechanism of each compound. Besides, the potential energy change with respect to atomic displacement and the distribution of electron localization indicating the anharmonicity of γ-GeSe. This work reveals the low thermal conductivity of the two-dimensional γ-GeX (X = S, Se, Te), shedding light on future study and adding additional feature for thermal applications of two-dimensional IV-VI material.http://www.sciencedirect.com/science/article/pii/S2211379723003212Two-dimensional GeX materialThermal transportFirst-principles calculations |
| spellingShingle | Qiang Fan Jianhui Yang Yiding Liu Weibin Zhang HaiJun Hou Ning Wang Understanding intrinsic phonon thermal transport in two-dimensional γ-GeX (X = S, Se, Te) from first principles Results in Physics Two-dimensional GeX material Thermal transport First-principles calculations |
| title | Understanding intrinsic phonon thermal transport in two-dimensional γ-GeX (X = S, Se, Te) from first principles |
| title_full | Understanding intrinsic phonon thermal transport in two-dimensional γ-GeX (X = S, Se, Te) from first principles |
| title_fullStr | Understanding intrinsic phonon thermal transport in two-dimensional γ-GeX (X = S, Se, Te) from first principles |
| title_full_unstemmed | Understanding intrinsic phonon thermal transport in two-dimensional γ-GeX (X = S, Se, Te) from first principles |
| title_short | Understanding intrinsic phonon thermal transport in two-dimensional γ-GeX (X = S, Se, Te) from first principles |
| title_sort | understanding intrinsic phonon thermal transport in two dimensional γ gex x s se te from first principles |
| topic | Two-dimensional GeX material Thermal transport First-principles calculations |
| url | http://www.sciencedirect.com/science/article/pii/S2211379723003212 |
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