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SPECIAL TOPIC — Heat conduction and its related interdisciplinary areas
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| SPECIAL TOPIC — Heat conduction and its related interdisciplinary areas |
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Thermal transport properties of 2D narrow bandgap semiconductor Ca3N2, Ba3P2, and Ba3As2: Machine learning potential study |
| Wenlong Li(李文龙)1,†, Yu Liu(刘余)1,†, Zhendong Li(李振东)1, Pei Zhang(张培)2,‡, Xinghua Li(李兴华)3,§, and Tao Ouyang(欧阳滔)1 |
1 School of Physics and Optoelectronics, Xiangtan University, Xiangtan 411105, China;
2 Hunan Provincial Key Laboratory of Intelligent Sensors and Advanced Sensor Materials, School of Physics and Electronics, Hunan University of Science and Technology, Xiangtan 411201, China;
3 Hunan International Intellectual Exchange and Cooperation Center, Changsha 410013, China |
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Abstract By combining neuroevolution potential (NEP) with phonon Boltzmann transport theory, we systematically investigate the thermal transport properties of three two-dimensional (2D) narrow bandgap semiconductors: Ca$_3$N$_2$, Ba$_3$P$_2$, and Ba$_3$As$_2$. The room-temperature lattice thermal conductivities ($\kappa_{\rm L}$) of Ca$_3$N$_2$, Ba$_3$P$_2$, and Ba$_3$As$_2$ considering only three-phonon scattering are 6.60 W/mK, 11.90 W/mK, and 8.88 W/mK, respectively. When taking into account the higher-order phonon (four-phonon) scattering processes, the $\kappa_{\rm L}$ of these three materials decrease to 6.12 W/mK, 9.73 W/mK and 6.77 W/mK, respectively. Among these systems, Ba$_3$As$_2$ undergoes the most pronounced suppression with a reduction of 23.8%. This is mainly due to the greater scattering phase space which enhances the four-phonon scattering. Meanwhile, it is revealed that unlike the traditional evaluation using the $P_{4}/P_{3}$ ratio as an indicator of the strength of four-phonon interactions, the thermal conductivity of Ba$_3$P$_2$ exhibits weaker four-phonon suppression behavior compared to Ba$_3$As$_2$, despite hosting a higher $P_{4}/P_{3}$ ratio. That is to say, the strength of four-phonon scattering cannot be evaluated solely by the ratio of $P_{4}/P_{3}$. These results presented in this work shed light on the thermal transport properties of such new 2D semiconductors with narrow bandgaps.
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Received: 08 May 2025
Revised: 05 June 2025
Accepted manuscript online: 18 June 2025
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PACS:
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63.20.-e
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(Phonons in crystal lattices)
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63.20.Ry
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(Anharmonic lattice modes)
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66.70.Df
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(Metals, alloys, and semiconductors)
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02.70.-c
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(Computational techniques; simulations)
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| Fund: This work was supported by the National Natural Science Foundation of China (Grant No. 52372260), the Science Fund for Distinguished Young Scholars of Hunan Province (Grant Nos. 2024JJ2048 and 2021JJ10036), the Science and Technology Innovation Program of Hunan Province (Grant No. 2022RC1197), and the Scientific Research Fund of Hunan Provincial Education Department (Grant No. 22B0512). |
Corresponding Authors:
Pei Zhang, Xinghua Li
E-mail: zhangpei@hnust.edu.cn;xinghualee@139.com
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Cite this article:
Wenlong Li(李文龙), Yu Liu(刘余), Zhendong Li(李振东), Pei Zhang(张培), Xinghua Li(李兴华), and Tao Ouyang(欧阳滔) Thermal transport properties of 2D narrow bandgap semiconductor Ca3N2, Ba3P2, and Ba3As2: Machine learning potential study 2025 Chin. Phys. B 34 096302
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