层状堆叠对α-石墨炔热电输运特性的影响

doi:10.11896/cldb.24070118

材料导报

2025, Vol. 39

Issue (12): 24070118-6 https://doi.org/10.11896/cldb.24070118

无机非金属及其复合材料

层状堆叠对α-石墨炔热电输运特性的影响

蒋旭浩, 刘远超^*, 李耑, 徐一帆, 刘新昊, 李梓硕

北京石油化工学院机械工程学院,北京 102617

Effect of Layer Stacking on the Thermoelectric Transport Properties of α-Graphyne

JIANG Xuhao, LIU Yuanchao^*, LI Zhuan, XU Yifan, LIU Xinhao, LI Zishuo

School of Mechanical Engineering, Beijing Institute of Petrochemical Technology, Beijing 102617, China

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摘要基于第一性原理方法,研究了层状堆叠对α-石墨炔热电输运性能的影响。结果表明,Ab堆叠是石墨炔最稳定的堆叠方式,室温下层状堆叠后石墨炔的热导率有所提高,从5.87 W/(m·K)提升至17.43 W/(m·K),热输运性能得到了显著提升。在电学性质上,堆叠后α-石墨炔的Dirac锥点被打开,形成小带隙,大幅提升了其电输运能力,功率因数从0.011 W/(m·K²)提升至0.165 W/(m·K²),电学性质的增强完全抵消了热导率提高所带来的负面影响,此时最大热电优值为2.834,热电转换效率得到显著增强,表明通过层状堆叠的调控方式可有效提升石墨炔的热电输运性能。

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	李梓硕

关键词: 石墨炔层状堆叠电导率热电优值第一性原理

Abstract: Based on first-principles methods, the effects of layer stacking on the thermal and electrical transport properties of α-structured graphyne were investigated. The results demonstrate that Ab stacking is the most stable stacking configuration for graphyne. Layer stacking at room temperature enhances the thermal conductivity of graphyne, increasing it from 5.87 W/(m·K) to 17.43 W/(m·K), thereby significantly improving its thermal transport performance. In terms of electrical properties, layer stacking opens the Dirac cone of α-graphyne, creating a small band gap and substantially enhancing its electrical transport capacity. The power factor increases from 0.011 W/(m·K²) to 0.165 W/(m·K²). The enhancement in electrical properties completely offsets the negative impact brought by the increased thermal conductivity. At this point, the maximum thermoelectric figure of merit (ZT_max) reaches 2.834, resulting in a significant enhancement of the thermoelectric conversion efficiency. These findings indicate that modulating the thermal and electrical transport properties of graphyne through layer stacking can be an effective approach.

Key words: graphyne layer stacking conductivity thermoelectric figure of merit first-principle

出版日期: 2025-06-25 发布日期: 2025-06-19

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副教授、硕士研究生导师。目前主要从事能源高效综合利用与节能技术、微纳尺度传热学等方面的研究。liuyuanchao@bipt.edu.cn

作者简介: 蒋旭浩,硕士,目前主要研究领域为二维材料石墨炔的热电输运特性。

引用本文:

蒋旭浩, 刘远超, 李耑, 徐一帆, 刘新昊, 李梓硕. 层状堆叠对α-石墨炔热电输运特性的影响[J]. 材料导报, 2025, 39(12): 24070118-6.
JIANG Xuhao, LIU Yuanchao, LI Zhuan, XU Yifan, LIU Xinhao, LI Zishuo. Effect of Layer Stacking on the Thermoelectric Transport Properties of α-Graphyne. Materials Reports, 2025, 39(12): 24070118-6.

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https://www.mater-rep.com/CN/10.11896/cldb.24070118 或 https://www.mater-rep.com/CN/Y2025/V39/I12/24070118

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