中国物理B ›› 2025, Vol. 34 ›› Issue (9): 96302-096302.doi: 10.1088/1674-1056/ade5a0

所属专题： 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. 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
  • 收稿日期:2025-05-08 修回日期:2025-06-05 接受日期:2025-06-18 出版日期:2025-08-21 发布日期:2025-09-03
  • 通讯作者: Pei Zhang, Xinghua Li E-mail:zhangpei@hnust.edu.cn;xinghualee@139.com
  • 基金资助:
    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).

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. 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
  • Received:2025-05-08 Revised:2025-06-05 Accepted:2025-06-18 Online:2025-08-21 Published:2025-09-03
  • Contact: Pei Zhang, Xinghua Li E-mail:zhangpei@hnust.edu.cn;xinghualee@139.com
  • Supported by:
    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).

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摘要： 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.

关键词: narrow-bandgap semiconductor materials, neuroevolution potential (NEP), four-phonon (4ph) scattering, lattice thermal conductivity ($\kappa_{\rm L}$)

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.

Key words: narrow-bandgap semiconductor materials, neuroevolution potential (NEP), four-phonon (4ph) scattering, lattice thermal conductivity ($\kappa_{\rm L}$)

中图分类号:  (Phonons in crystal lattices)

  • 63.20.-e
63.20.Ry (Anharmonic lattice modes) 66.70.Df (Metals, alloys, and semiconductors) 02.70.-c (Computational techniques; simulations)