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材料导报  2026, Vol. 40 Issue (8): 25030197-7    https://doi.org/10.11896/cldb.25030197
  无机非金属及其复合材料 |
单层硅烯和锗烯的热电输运特性研究
李耑, 刘远超*, 刘新昊, 李梓硕, 常乐涛, 李博涵
北京石油化工学院机械工程学院,北京 102617
Study on Thermoelectric Transport Properties of Monolayer Silicene and Monolayer Germanene
LI Duan, LIU Yuanchao*, LIU Xinhao, LI Zishuo, CHANG Letao, LI Bohan
School of Mechanical Engineering, Beijing Institute of Petrochemical Technology, Beijing 102617, China
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摘要 基于密度泛函理论和声子Boltzmann输运理论,对比研究了单层硅烯和单层锗烯的热电输运特性,深入探讨了二者的声子与电子输运机理。研究结果表明:单层硅烯和单层锗烯热输运特性的各向异性不明显,室温下单层硅烯和单层锗烯X方向的晶格热导率分别为9.8 W/(m·K)和2.1 W/(m·K);电输运各向异性明显,二者均为直接带隙半导体,且电子能带隙十分狭窄(分别为0.019 eV和0.002 eV),展现出Dirac特性。室温下单层硅烯最大热电优值ZTX和ZTY分别为0.58和0.67,单层锗烯最大热电优值ZTX和ZTY分别为0.41和0.67。研究结果可为基于硅烯和锗烯的热电设计提供理论依据和参考,未来可以通过施加应变等方法进一步对二者热电性能进行调控。
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李耑
刘远超
刘新昊
李梓硕
常乐涛
李博涵
关键词:  纳米材料  硅烯  锗烯  密度泛函理论  第一性原理  热电特性    
Abstract: A systematic investigation on thermoelectric properties of monolayer silicene and germanene was conducted through integrated density functional theory calculations and phonon Boltzmann transport analysis. Distinct thermal and electronic transport behaviors were revealed in these two-dimensional group-IV materials. Near-isotropic thermal transport characteristics were demonstrated in both systems, with lattice thermal conductivities along the X-direction calculated as 9.8 W/(m·K) for silicene and 2.1 W/(m·K) for germanene. In contrast, significant anisotropy was observed in electrical transport properties, with both systems identified as direct bandgap semiconductors exhibiting exceptionally narrow electronic bandgaps of 0.019 eV and 0.002 eV, respectively, accompanied by characteristic Dirac cone features. Maximum ZT values at room temperature were determined to be 0.58 (X-direction) and 0.67 (Y-direction) for silicene, while values of 0.41 (X-direction) and 0.67 (Y-direction) were obtained for germanene. The obtained results establish theoretical foundations and provide valuable references for thermoelectric device design utilizing silicene and germanene, while demonstrating the feasibility of further performance modulation through strain engineering approaches.
Key words:  nanomaterial    silicene    germanene    density functional theory    first principles    thermoelectric property
出版日期:  2026-04-25      发布日期:  2026-05-06
ZTFLH:  TB34  
  O469  
基金资助: 国家自然科学基金(51106012)
通讯作者:  * 刘远超,博士,北京石油化工学院机械工程学院能源工程系副教授、硕士研究生导师。目前主要研究能源高效综合利用与节能技术、微纳尺度传热学等。liuyuanchao@bipt.edu.cn   
作者简介:  李耑,北京石油化工学院材料与化工专业硕士研究生,研究方向为二维材料硅烯的热电输运特性。
引用本文:    
李耑, 刘远超, 刘新昊, 李梓硕, 常乐涛, 李博涵. 单层硅烯和锗烯的热电输运特性研究[J]. 材料导报, 2026, 40(8): 25030197-7.
LI Duan, LIU Yuanchao, LIU Xinhao, LI Zishuo, CHANG Letao, LI Bohan. Study on Thermoelectric Transport Properties of Monolayer Silicene and Monolayer Germanene. Materials Reports, 2026, 40(8): 25030197-7.
链接本文:  
https://www.mater-rep.com/CN/10.11896/cldb.25030197  或          https://www.mater-rep.com/CN/Y2026/V40/I8/25030197
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