• 文献检索
  • 文档翻译
  • 深度研究
  • 学术资讯
  • Suppr Zotero 插件Zotero 插件
  • 邀请有礼
  • 套餐&价格
  • 历史记录
应用&插件
Suppr Zotero 插件Zotero 插件浏览器插件Mac 客户端Windows 客户端微信小程序
定价
高级版会员购买积分包购买API积分包
服务
文献检索文档翻译深度研究API 文档MCP 服务
关于我们
关于 Suppr公司介绍联系我们用户协议隐私条款
关注我们

Suppr 超能文献

核心技术专利：CN118964589B侵权必究
粤ICP备2023148730 号-1Suppr @ 2026

文献检索

告别复杂PubMed语法，用中文像聊天一样搜索，搜遍4000万医学文献。AI智能推荐，让科研检索更轻松。

立即免费搜索

文件翻译

保留排版，准确专业，支持PDF/Word/PPT等文件格式，支持 12+语言互译。

免费翻译文档

深度研究

AI帮你快速写综述，25分钟生成高质量综述，智能提取关键信息，辅助科研写作。

立即免费体验

增强的功率因数和超低晶格热导率诱导BiCuTeO/BiCuSeO超晶格的高热电性能

Enhanced Power Factor and Ultralow Lattice Thermal Conductivity Induced High Thermoelectric Performance of BiCuTeO/BiCuSeO Superlattice.

作者信息

Yang Xuewen, Sun Zhiqian, Ge Guixian, Yang Jueming

机构信息

College of Science/Xinjiang Production & Construction Corps Key Laboratory of Advanced Energy Storage Materials and Technology, Shihezi University, Shihezi 832000, China.

Xinjiang Production and Construction Corps Key Laboratory of Oasis Town and Mountain-Basin System Ecology, Shihezi University, Shihezi 832000, China.

出版信息

Materials (Basel). 2023 Jun 11;16(12):4318. doi: 10.3390/ma16124318.

DOI:10.3390/ma16124318
PMID:37374502
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC10305665/
Abstract

Based on the first-principles calculations, the electronic structure and transport properties of BiMChO (M=Cu and Ag, Ch=S, Se, and Te) superlattices have been studied. They are all semiconductors with indirect band gaps. The increased band gap and decreased band dispersion near the valence band maximum (VBM) lead to the lowest electrical conductivity and the lowest power factor for -type BiAgSeO/BiCuSeO. The band gap value of BiCuTeO/BiCuSeO decreases because of the up-shifted Fermi level of BiCuTeO compared with BiCuSeO, which would lead to relatively high electrical conductivity. The converged bands near VBM can produce a large effective mass of density of states (DOS) without explicitly reducing the mobility for -type BiCuTeO/BiCuSeO, which means a relatively large Seebeck coefficient. Therefore, the power factor increases by 15% compared with BiCuSeO. The up-shifted Fermi level leading to the band structure near VBM is dominated by BiCuTeO for the BiCuTeO/BiCuSeO superlattice. The similar crystal structures bring out the converged bands near VBM along the high symmetry points Γ-X and Z-R. Further studies show that BiCuTeO/BiCuSeO possesses the lowest lattice thermal conductivity among all the superlattices. These result in the value of -type BiCuTeO/BiCuSeO increasing by over 2 times compared with BiCuSeO at 700 K.

摘要

基于第一性原理计算，研究了BiMChO（M = Cu和Ag，Ch = S、Se和Te）超晶格的电子结构和输运性质。它们均为具有间接带隙的半导体。价带最大值（VBM）附近带隙增大且能带色散减小，导致n型BiAgSeO/BiCuSeO的电导率最低且功率因子最小。与BiCuSeO相比，BiCuTeO的费米能级上移，使得BiCuTeO/BiCuSeO的带隙值减小，这将导致相对较高的电导率。对于n型BiCuTeO/BiCuSeO，VBM附近收敛的能带可以在不显着陆降低迁移率的情况下产生较大的态密度有效质量，这意味着相对较大的塞贝克系数。因此，与BiCuSeO相比，功率因子提高了15%。对于BiCuTeO/BiCuSeO超晶格，导致VBM附近能带结构的费米能级上移由BiCuTeO主导。相似的晶体结构使得沿着高对称点Γ-X和Z-R在VBM附近出现收敛的能带。进一步研究表明，BiCuTeO/BiCuSeO在所有超晶格中具有最低的晶格热导率。这使得n型BiCuTeO/BiCuSeO在700 K时的ZT值相比BiCuSeO提高了2倍以上。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/facd/10305665/210bd6c9019d/materials-16-04318-g011.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/facd/10305665/ba88824d9316/materials-16-04318-g001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/facd/10305665/9c535f53e32b/materials-16-04318-g002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/facd/10305665/4b7c030af9e4/materials-16-04318-g003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/facd/10305665/47692604a905/materials-16-04318-g004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/facd/10305665/92e58471532c/materials-16-04318-g005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/facd/10305665/b16c299bde71/materials-16-04318-g006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/facd/10305665/037516161888/materials-16-04318-g007.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/facd/10305665/53d775cdee14/materials-16-04318-g008.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/facd/10305665/1f188df3d9ce/materials-16-04318-g009.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/facd/10305665/fac26561e342/materials-16-04318-g010.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/facd/10305665/210bd6c9019d/materials-16-04318-g011.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/facd/10305665/ba88824d9316/materials-16-04318-g001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/facd/10305665/9c535f53e32b/materials-16-04318-g002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/facd/10305665/4b7c030af9e4/materials-16-04318-g003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/facd/10305665/47692604a905/materials-16-04318-g004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/facd/10305665/92e58471532c/materials-16-04318-g005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/facd/10305665/b16c299bde71/materials-16-04318-g006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/facd/10305665/037516161888/materials-16-04318-g007.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/facd/10305665/53d775cdee14/materials-16-04318-g008.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/facd/10305665/1f188df3d9ce/materials-16-04318-g009.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/facd/10305665/fac26561e342/materials-16-04318-g010.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/facd/10305665/210bd6c9019d/materials-16-04318-g011.jpg

相似文献

1
Enhanced Power Factor and Ultralow Lattice Thermal Conductivity Induced High Thermoelectric Performance of BiCuTeO/BiCuSeO Superlattice.增强的功率因数和超低晶格热导率诱导BiCuTeO/BiCuSeO超晶格的高热电性能
Materials (Basel). 2023 Jun 11;16(12):4318. doi: 10.3390/ma16124318.
2
Skin-Deep Aspect of Thermopower in BiQ, PbQ, and BiCuQO (Q = Se, Te): Hidden One-Dimensional Character of Their Band Edges Leading to High Thermopower.BiQ、PbQ和BiCuQO（Q = Se、Te）中热电功率的表面现象：其能带边缘隐藏的一维特性导致高热电功率。
Acc Chem Res. 2022 Oct 4;55(19):2811-2820. doi: 10.1021/acs.accounts.2c00255. Epub 2022 Sep 21.
3
Synergetic Tuning of the Electrical and Thermal Transport Properties via Pb/Ag Dual Doping in BiCuSeO.通过 Pb/Ag 双掺杂协同调控 BiCuSeO 的电学和热学输运性质
ACS Appl Mater Interfaces. 2019 Dec 11;11(49):45737-45745. doi: 10.1021/acsami.9b16723. Epub 2019 Nov 27.
4
Efficient interlayer charge release for high-performance layered thermoelectrics.用于高性能层状热电材料的高效层间电荷释放
Natl Sci Rev. 2020 Apr 28;8(2):nwaa085. doi: 10.1093/nsr/nwaa085. eCollection 2021 Feb.
5
Understanding the electronic and phonon transport properties of a thermoelectric material BiCuSeO: a first-principles study.理解热电材料BiCuSeO的电子和声子输运性质：第一性原理研究。
Phys Chem Chem Phys. 2017 May 24;19(20):12913-12920. doi: 10.1039/c7cp01755c.
6
Study on the Targeted Improvement Mechanism of the Carrier Concentration and Mobility of BiCuSeO Ceramics.BiCuSeO陶瓷载流子浓度与迁移率的靶向改善机制研究
Micromachines (Basel). 2023 Sep 10;14(9):1757. doi: 10.3390/mi14091757.
7
Enhancing Thermoelectric Properties of (CuTe)-(BiCuTeO) Composites by Optimizing Carrier Concentration.通过优化载流子浓度提高(CuTe)-(BiCuTeO)复合材料的热电性能。
Materials (Basel). 2022 Mar 11;15(6):2096. doi: 10.3390/ma15062096.
8
Superior Carrier Mobility Enabled by the Charge Channel Leads to Enhanced Thermoelectric Performance in BiCuSeO Composites.电荷通道实现的卓越载流子迁移率导致BiCuSeO复合材料的热电性能增强。
Small. 2023 Dec;19(50):e2304430. doi: 10.1002/smll.202304430. Epub 2023 Aug 24.
9
Light Element Doping and Introducing Spin Entropy: An Effective Strategy for Enhancement of Thermoelectric Properties in BiCuSeO.轻元素掺杂与引入自旋熵：提高BiCuSeO热电性能的有效策略
ACS Appl Mater Interfaces. 2019 May 1;11(17):15543-15551. doi: 10.1021/acsami.9b00958. Epub 2019 Apr 19.
10
Ultralow Thermal Conductivity, Multiband Electronic Structure and High Thermoelectric Figure of Merit in TlCuSe.铊铜硒中的超低热导率、多带电子结构及高热电优值
Adv Mater. 2021 Nov;33(44):e2104908. doi: 10.1002/adma.202104908. Epub 2021 Sep 14.

引用本文的文献

1
An Updated Review of BiCuSeO-Based Thermoelectric Materials.基于BiCuSeO的热电材料的最新综述
Micromachines (Basel). 2025 Jun 12;16(6):703. doi: 10.3390/mi16060703.

本文引用的文献

1
Dynamic Stability of Copper Single-Atom Catalysts under Working Conditions.工作条件下铜单原子催化剂的动态稳定性
J Am Chem Soc. 2022 Sep 21;144(37):17140-17148. doi: 10.1021/jacs.2c07178. Epub 2022 Sep 11.
2
First-principles study of the layered thermoelectric material TiNBr.层状热电材料TiNBr的第一性原理研究。
RSC Adv. 2019 Apr 26;9(23):12886-12894. doi: 10.1039/c9ra00247b. eCollection 2019 Apr 25.
3
Evaluation of the Efficiency of Detection and Capture of Manganese in Aqueous Solutions of FeCeO Nanocomposites Doped with NbO.
NbO掺杂的FeCeO纳米复合材料水溶液中锰的检测与捕获效率评估
Sensors (Basel). 2020 Aug 27;20(17):4851. doi: 10.3390/s20174851.
4
Strain Effect on Thermoelectric Performance of InSe Monolayer.应变对InSe单层热电性能的影响。
Nanoscale Res Lett. 2019 Aug 19;14(1):287. doi: 10.1186/s11671-019-3113-9.
5
Complex electronic structure and compositing effect in high performance thermoelectric BiCuSeO.高性能热电材料BiCuSeO中的复杂电子结构与复合效应
Nat Commun. 2019 Jun 27;10(1):2814. doi: 10.1038/s41467-019-10476-7.
6
Thermoelectric properties of two-dimensional selenene and tellurene from group-VI elements.二维硒烯和碲烯的热电性质：来自第 VI 族元素。
Phys Chem Chem Phys. 2018 Oct 7;20(37):24250-24256. doi: 10.1039/c8cp04069a. Epub 2018 Sep 13.
7
Thermoelectric and phonon transport properties of two-dimensional IV-VI compounds.二维IV-VI族化合物的热电和声子输运特性
Sci Rep. 2017 Mar 30;7(1):506. doi: 10.1038/s41598-017-00598-7.
8
Lattice thermal conductivity in layered BiCuSeO.
Phys Chem Chem Phys. 2016 Jul 28;18(28):19158-64. doi: 10.1039/c6cp02739c. Epub 2016 Jun 30.
9
Ultralow thermal conductivity and high thermoelectric figure of merit in SnSe crystals.SnSe 晶体的超低热导率和高热电优值。
Nature. 2014 Apr 17;508(7496):373-7. doi: 10.1038/nature13184.
10
The relationship between the electronic structure and thermoelectric properties of Zintl compounds M2Zn5As4 (M = K, Rb).津特耳化合物M2Zn5As4（M = K，Rb）的电子结构与热电性质之间的关系
Phys Chem Chem Phys. 2014 Mar 28;16(12):5661-6. doi: 10.1039/c3cp54545h. Epub 2014 Feb 12.