{"title":"凹边石墨烯纳米带热电特性的原子模拟","authors":"Zhong-Xiang Xie, Xue-Kun Chen, Xia Yu, Yuan-Xiang Deng, Yong Zhang, Wu-Xing Zhou, Pin-Zhen Jia","doi":"10.1063/5.0184595","DOIUrl":null,"url":null,"abstract":"We present an atomistic simulation of thermoelectric properties in cove-edged graphene nanoribbons (CGNRs) via the nonequilibrium Green's function. Different from gapless zigzag graphene nanoribbons (ZGNRs), CGNRs exhibit a noticeable bandgap. Such a bandgap can be modulated by varying three structural parameters (namely, the width N, the distance between adjacent coves m, as well as the shortest offset n) of CGNRs, which can give rise to the transition from semiconducting to semi-metallic. Due to the less dispersive phonon bands and the decrease in the number of phonon channels of CGNRs, they are found to have the lower phonon thermal conductance than ZGNRs. Modulation of CGNRs can produce over tenfold improvement of the maximum of ZT compared to ZGNRs. This improvement is due to the promotion of the Seebeck coefficient together with the degradation of the phonon thermal conductance of CGNRs compared to ZGNRs.","PeriodicalId":15088,"journal":{"name":"Journal of Applied Physics","volume":"110 1","pages":""},"PeriodicalIF":2.7000,"publicationDate":"2024-01-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Atomistic simulation of thermoelectric properties in cove-edged graphene nanoribbons\",\"authors\":\"Zhong-Xiang Xie, Xue-Kun Chen, Xia Yu, Yuan-Xiang Deng, Yong Zhang, Wu-Xing Zhou, Pin-Zhen Jia\",\"doi\":\"10.1063/5.0184595\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"We present an atomistic simulation of thermoelectric properties in cove-edged graphene nanoribbons (CGNRs) via the nonequilibrium Green's function. Different from gapless zigzag graphene nanoribbons (ZGNRs), CGNRs exhibit a noticeable bandgap. Such a bandgap can be modulated by varying three structural parameters (namely, the width N, the distance between adjacent coves m, as well as the shortest offset n) of CGNRs, which can give rise to the transition from semiconducting to semi-metallic. Due to the less dispersive phonon bands and the decrease in the number of phonon channels of CGNRs, they are found to have the lower phonon thermal conductance than ZGNRs. Modulation of CGNRs can produce over tenfold improvement of the maximum of ZT compared to ZGNRs. This improvement is due to the promotion of the Seebeck coefficient together with the degradation of the phonon thermal conductance of CGNRs compared to ZGNRs.\",\"PeriodicalId\":15088,\"journal\":{\"name\":\"Journal of Applied Physics\",\"volume\":\"110 1\",\"pages\":\"\"},\"PeriodicalIF\":2.7000,\"publicationDate\":\"2024-01-11\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Applied Physics\",\"FirstCategoryId\":\"101\",\"ListUrlMain\":\"https://doi.org/10.1063/5.0184595\",\"RegionNum\":3,\"RegionCategory\":\"物理与天体物理\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"PHYSICS, APPLIED\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Applied Physics","FirstCategoryId":"101","ListUrlMain":"https://doi.org/10.1063/5.0184595","RegionNum":3,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"PHYSICS, APPLIED","Score":null,"Total":0}
Atomistic simulation of thermoelectric properties in cove-edged graphene nanoribbons
We present an atomistic simulation of thermoelectric properties in cove-edged graphene nanoribbons (CGNRs) via the nonequilibrium Green's function. Different from gapless zigzag graphene nanoribbons (ZGNRs), CGNRs exhibit a noticeable bandgap. Such a bandgap can be modulated by varying three structural parameters (namely, the width N, the distance between adjacent coves m, as well as the shortest offset n) of CGNRs, which can give rise to the transition from semiconducting to semi-metallic. Due to the less dispersive phonon bands and the decrease in the number of phonon channels of CGNRs, they are found to have the lower phonon thermal conductance than ZGNRs. Modulation of CGNRs can produce over tenfold improvement of the maximum of ZT compared to ZGNRs. This improvement is due to the promotion of the Seebeck coefficient together with the degradation of the phonon thermal conductance of CGNRs compared to ZGNRs.
期刊介绍:
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