四硫富瓦烯分子结基于连接位点热-电输运性能理论调控研究  

Theoretical regulation and exploration of thermo-electric transport properties of tetrathiafulvalene molecular junctions based on connection sites

作　　者：高一波 邱乙峰 刘丹丹 张晖阜 尹彬洁 彭敬源 张蓓[1] GAO Yi-Bo;QIU Yi-Feng;LIU Dan-Dan;ZHANG Hui-Fu;YIN Bin-Jie;PENG Jing-Yuan;ZHANG Bei(School of Physical Science and Technology,Xinjiang University,Urumqi 830046,China)

机构地区：[1]新疆大学物理科学与技术学院,乌鲁木齐830046

出　　处：《原子与分子物理学报》2025年第6期37-42,共6页Journal of Atomic and Molecular Physics

基　　金：自治区自然科学计划重点项目(2023D01D03);新疆大学2023年度自治区级大学生创新训练计划项目(S202310755114)。

摘　　要：热电材料的研究对于再利用工业废热、生产清洁能源具有很大的意义.本文以锯齿状石墨烯纳米带(zGNR)做为电极,以不同连接位点的四硫富瓦烯(Tetrathiafulvalene,TTF)分子做为中心散射分子,构建了中心连接TTF分子结器件和边缘连接TTF分子结器件两种热电器件.采用密度泛函理论和非平衡格林函数方法研究了它们的热-电输运性质.结果表明,连接位点的不同对TTF分子器件热电性能具有显著影响.基于锯齿状石墨烯纳米带独特的边缘结构,导致边缘连接TTF分子结器件电输运性质高于中心连接分子结器件;与此同时,边缘悬挂氢键局域共振效应使得边缘连接TTF分子结热输运性能略小于中心连接TTF分子器件.边缘连接TTF分子结器件获取优异热电优值(ZT=0.457),为中心连接TTF分子结器件的3.4倍(ZT=0.135).The research for thermoelectric materials is of great significance to reuse industrial waste heat and to produce clean energy.This paper takes a zigzag graphene nanoribbon as electrode and Tetrathiafulvalene(TTF)molecules with different connection sites as central scattering molecule to construct two types of thermoelectric devices:central-connected TTF molecular junction device and edge-connected TTF molecular junction device.Thermal-electric transport properties of them are studied by using density functional theory and non-equilibrium Green's function method.The results show that different connection sites have a significant impact on thermoelectric performance of TTF molecular devices.Based on unique edge structure of such a zigzag graphene nanoribbon,electric transport properties of the edge-connected TTF molecular junction device are better than those of the central-connected molecular junction device.At the same time,local resonance effect of the edge-suspended hydrogen bond makes thermal transport performance of the edge-connected TTF molecular junction slightly lower than that of the central-connected TTF molecular device.The edge-connected TTF molecular junction device acquires excellent thermoelectric figure of merit(ZT=0.457),which is 3.4 times of that of the central-connected TTF molecular junction device(ZT=0.135).

关 键 词：锯齿状石墨烯纳米带 四硫富瓦烯分子 连接位点 热-电输运性质 

分 类 号：O469[理学—凝聚态物理]