{"title":"非局部电子-声子耦合对电导率和塞贝克系数的影响:随时间变化的 DMRG 研究","authors":"Yufei Ge, Weitang Li, Jiajun Ren, Zhigang Shuai","doi":"10.1103/physrevb.110.035201","DOIUrl":null,"url":null,"abstract":"Organic molecular materials are potential high-performance thermoelectric materials. Theoretical understanding of thermoelectric conversion in organic materials is essential for rational molecular design for efficient energy conversion materials. In organic materials, nonlocal electron-phonon coupling plays a vital role in charge transport and leads to complex transport mechanisms, including hopping, phonon assisted, band, and transient localization. In this work, based on the time-dependent density matrix renormalization group method, we look at the role of nonlocal electron-phonon coupling on the thermoelectric conversion in organic systems described by the Holstein-Peierls model. We calculate the current-current correlation and the heat current-current correlation functions. We find that (i) nonlocal electron-phonon coupling has a very weak influence on the Seebeck coefficient because of the cancellation between the heat current-current correlation function and the current-current correlation function, but it has a strong influence on the conductivity through dynamic disorders; and (ii) doping concentration has a strong influence on both the conductivity and Seebeck coefficient, and the optimal doping ratio to reach the highest power factor is 3%–10% fillings when the Holstein-Peierls model is valid. These findings suggest that we can design organic materials with higher power factors by first enhancing mobility through rational design, and then searching for the optimal doping ratio.","PeriodicalId":20082,"journal":{"name":"Physical Review B","volume":null,"pages":null},"PeriodicalIF":3.7000,"publicationDate":"2024-07-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Roles of nonlocal electron-phonon coupling on the electrical conductivity and Seebeck coefficient: A time-dependent DMRG study\",\"authors\":\"Yufei Ge, Weitang Li, Jiajun Ren, Zhigang Shuai\",\"doi\":\"10.1103/physrevb.110.035201\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"Organic molecular materials are potential high-performance thermoelectric materials. Theoretical understanding of thermoelectric conversion in organic materials is essential for rational molecular design for efficient energy conversion materials. In organic materials, nonlocal electron-phonon coupling plays a vital role in charge transport and leads to complex transport mechanisms, including hopping, phonon assisted, band, and transient localization. In this work, based on the time-dependent density matrix renormalization group method, we look at the role of nonlocal electron-phonon coupling on the thermoelectric conversion in organic systems described by the Holstein-Peierls model. We calculate the current-current correlation and the heat current-current correlation functions. We find that (i) nonlocal electron-phonon coupling has a very weak influence on the Seebeck coefficient because of the cancellation between the heat current-current correlation function and the current-current correlation function, but it has a strong influence on the conductivity through dynamic disorders; and (ii) doping concentration has a strong influence on both the conductivity and Seebeck coefficient, and the optimal doping ratio to reach the highest power factor is 3%–10% fillings when the Holstein-Peierls model is valid. These findings suggest that we can design organic materials with higher power factors by first enhancing mobility through rational design, and then searching for the optimal doping ratio.\",\"PeriodicalId\":20082,\"journal\":{\"name\":\"Physical Review B\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":3.7000,\"publicationDate\":\"2024-07-03\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Physical Review B\",\"FirstCategoryId\":\"101\",\"ListUrlMain\":\"https://doi.org/10.1103/physrevb.110.035201\",\"RegionNum\":2,\"RegionCategory\":\"物理与天体物理\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q1\",\"JCRName\":\"Physics and Astronomy\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Physical Review B","FirstCategoryId":"101","ListUrlMain":"https://doi.org/10.1103/physrevb.110.035201","RegionNum":2,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q1","JCRName":"Physics and Astronomy","Score":null,"Total":0}
Roles of nonlocal electron-phonon coupling on the electrical conductivity and Seebeck coefficient: A time-dependent DMRG study
Organic molecular materials are potential high-performance thermoelectric materials. Theoretical understanding of thermoelectric conversion in organic materials is essential for rational molecular design for efficient energy conversion materials. In organic materials, nonlocal electron-phonon coupling plays a vital role in charge transport and leads to complex transport mechanisms, including hopping, phonon assisted, band, and transient localization. In this work, based on the time-dependent density matrix renormalization group method, we look at the role of nonlocal electron-phonon coupling on the thermoelectric conversion in organic systems described by the Holstein-Peierls model. We calculate the current-current correlation and the heat current-current correlation functions. We find that (i) nonlocal electron-phonon coupling has a very weak influence on the Seebeck coefficient because of the cancellation between the heat current-current correlation function and the current-current correlation function, but it has a strong influence on the conductivity through dynamic disorders; and (ii) doping concentration has a strong influence on both the conductivity and Seebeck coefficient, and the optimal doping ratio to reach the highest power factor is 3%–10% fillings when the Holstein-Peierls model is valid. These findings suggest that we can design organic materials with higher power factors by first enhancing mobility through rational design, and then searching for the optimal doping ratio.
期刊介绍:
Physical Review B (PRB) is the world’s largest dedicated physics journal, publishing approximately 100 new, high-quality papers each week. The most highly cited journal in condensed matter physics, PRB provides outstanding depth and breadth of coverage, combined with unrivaled context and background for ongoing research by scientists worldwide.
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