B、N掺杂对α-石墨炔热电输运特性的影响  

The Influence of B&N Doping on the Thermoelectric Transport Properties ofα-Graphyne

作　　者：蒋旭浩 刘远超[1] 李耑 徐一帆 李梓硕 刘新昊 JIANG Xuhao;LIU Yuanchao;LI Zhuan;XU Yifan;LI Zishuo;LIU Xinhao(School of Mechanical Engineering,Beijing Institute of Petrochemical Technology,Beijing 102617,China)

机构地区：[1]北京石油化工学院机械工程学院,北京102617

出　　处：《材料导报》2025年第10期19-25,共7页Materials Reports

基　　金：国家自然科学基金(51106012)。

摘　　要：作为新兴二维纳米结构材料,石墨炔在热电领域具有广阔的应用前景。为了进一步提高其热电性能,采用基于第一性原理的计算方法,深入研究了B、N掺杂的调控方法对α-石墨炔的热电输运特性的影响规律。研究结果表明,B、N掺杂后α-石墨炔的热导率降低,随着温度的升高其热导率进一步降低;对于其电输运能力,随着掺杂浓度的提高,α-石墨炔表现出从半导体性到金属性再到半导体性的转变;在最佳载流子浓度下,其最大功率因数从0.011 W/(m·K^(2))增至0.019 W/(m·K^(2)),最大热电优值从0.566增至2.414,热电转换效率得到数倍提高。这表明B、N掺杂可以有效调控α-石墨炔的热电输运特性。研究结果可为石墨炔热电性能的调控提供理论参考,推动其在热电领域的实际应用进程。As an emerging two-dimensional nanostructured material,graphyne has broad application prospects in the field of thermoelectricity.In order to further improve its thermoelectric properties,using first-principle calculation methods,this study thoroughly investigates the influence laws of the modulation methods of B and N doping on the thermoelectric transport properties ofα-graphyne.The results reveal that after B and N doping,the thermal conductivity ofα-graphyne further decreases,and the decrease continues with increasing temperature.Regarding its electrical transport properties,α-graphyne exhibits a transition from semiconducting to metallic and then back to semiconducting behavior with increasing doping concentration.At the optimal carrier concentration,the maximum power factor increases from 0.011 W/(m·K^(2))to 0.019 W/(m·K^(2)),and the maximum thermoelectric figure of merit increases from 0.566 to 2.414,resulting in a significant improvement in thermoelectric conversion efficiency.These findings indicate that B and N doping can effectively regulate the thermoelectric transport properties ofα-graphyne.The results of this study provide valuable theoretical reference for understanding and controlling the thermoelectric properties of graphyne and facilitate its practical application in the field of thermoelectricity.

关 键 词：石墨炔 掺杂 第一性原理 声子热输运 热电优值 调控 

分 类 号：TB34[一般工业技术—材料科学与工程] O469[理学—凝聚态物理]