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Article(id=1318978552339484746, tenantId=1146029695717560320, journalId=1263187385517883426, issueId=1318978537852359595, articleNumber=null, orderNo=null, doi=10.14062/j.issn.0454-5648.20230068, pmid=null, cstr=null, oa=null, hot=null, price=null, onlineType=0, articleFormat=0, articleType=null, articleTypeStr=null, receivedDate=1676217600000, receivedDateStr=2023-02-13, revisedDate=1680192000000, revisedDateStr=2023-03-31, acceptedDate=null, acceptedDateStr=null, onlineDate=1792398592314, onlineDateStr=2026-10-19, pubDate=1697731200000, pubDateStr=2023-10-20, doiRegisterDate=null, doiRegisterDateStr=null, onlineIssueDate=1792398592314, onlineIssueDateStr=2026-10-19, onlineJustAcceptDate=null, onlineJustAcceptDateStr=null, onlineFirstDate=null, onlineFirstDateStr=null, sourceXml=null, magXml=null, createTime=1792398592313, creator=13701087609, updateTime=1792398592313, updator=13701087609, issue=Issue{id=1318978537852359595, tenantId=1146029695717560320, journalId=1263187385517883426, year='2023', volume='51', issue='10', pageStart='2517', pageEnd='2738', issueExtLink='null', onlineDate='null', pubDate='1697731200000', pubDateStr='2023-10-20', beforeIssueId=null, nextIssueId=null, price=null, status=1, issueComplete=1, articleOrder=1, issueType=-1, specialIssue=null, createTime=1792398588860, creator='13701087609', updateTime=1792399337892, updator='13701087609', preIssue=null, nextIssue=null, articleTotal=null, ext={EN=IssueExt(id=1318981679578993157, tenantId=1146029695717560320, journalId=1263187385517883426, issueId=1318978537852359595, language=EN, specialIssueTitle=, coverIllustrator=null, specialIssueEditor=, specialIssueAbout=), CN=IssueExt(id=1318981679578993158, tenantId=1146029695717560320, journalId=1263187385517883426, issueId=1318978537852359595, language=CN, specialIssueTitle=, coverIllustrator=null, specialIssueEditor=, specialIssueAbout=)}, issueFiles=null, downloadFileDto=null}, startPage=2626, endPage=2633, ext={EN=ArticleExt(id=1318978552972824651, articleId=1318978552339484746, tenantId=1146029695717560320, journalId=1263187385517883426, language=EN, title=First-Principles Studies on Optical and Electrical Properties of Intrinsic and Doped SnO2/SnSe2 Heterostructures, columnId=1263922769897599102, journalTitle=Journal of the Chinese Ceramic Society, columnName=Research Articles, runingTitle=null, highlight=null, articleAbstract=

It is important to improve its electrical and optical performances of transparent conductive thin films via constructing a double-layer homogeneous heterostructure with a wide and narrow band gap. The electronic structure, optical properties, carrier mobility, charge distribution, and energy band alignment of intrinsic and doped SnO2/SnSe2 were calculated using the first-principles based on density functionalities. The results show that a potential difference existing in the intrinsic and doped SnO2/SnSe2 electronic structures causes the electrons in the system to transfer to the interface or SnSe2, and the electrons at the interface form a two-dimensional electron gas (2-DEG) in the interface gap and move at a high speed at the interface, thereby increasing the mobility of carriers, while the electrons at SnSe2 have a corresponding increase in mobility due to the absence of impurity ion scattering. The mobilities are 772.82, 5 286.04, 2 656.90 m2/(S·V) and 17 724.60 m2/(S·V), respectively, and the optical transmittance is >80%.

, authors=Huinan ZHOU1, Zhihao WANG1, Qiying LIU2, Guohua SHI2, Jianyuan YU3, Hongli ZHAO1, authorsList=Huinan ZHOU, Zhihao WANG, Qiying LIU, Guohua SHI, Jianyuan YU, Hongli ZHAO, authorCompany=null, correspAuthors=Hongli ZHAO, authorNote=

ZHOU Huinan (1996-), male, Master candidate. E-mail:

, correspAuthorsNote=
ZHAO Hongli (1960-), male, Ph.D., Professor. E-mail:
, copyrightStatement=null, copyrightOwner=null, extLink=null, articleAbsUrl=null, sourceXml=null, magXml=null, pdfUrl=null, pdf=null, pdfFileSize=null, pdfExtLink=null, richHtmlUrl=null, mobilePdfUrl=null, reviewReport=null, pdfFirstPage=null, abstractGraph=null, abstractGraphContent=null, abstractVideo=null, citation=null, cebUrl=null, magXmlContent=null, mapNumber=null, fund=null), CN=ArticleExt(id=1318978554533105740, articleId=1318978552339484746, tenantId=1146029695717560320, journalId=1263187385517883426, language=CN, title=SnO2/SnSe2异质结构物理性能的第一性原理研究, columnId=1263922770220560512, journalTitle=硅酸盐学报, columnName=研究论文, runingTitle=null, highlight=null, articleAbstract=

构建宽窄带隙同型异质结构的双层薄膜是提高透明导电薄膜光电性能的新思路。采用基于密度泛函的第一性原理，对本征和掺杂SnO2/SnSe2的电子结构、光学性质、载流子迁移率、电荷分布、能带排列进行计算。结果表明：本征和掺杂SnO2/SnSe2电子结构内部存在的电势差会使体系内部的电子向着界面处或SnSe2处转移，处于界面处的电子会在界面间隙内形成二维电子气并在界面处高速移动，从而提高了载流子的迁移率，而处于SnSe2处的电子由于没有杂质离子散射的影响迁移率也相应提高，4种不同掺杂类型异质结构的载流子迁移率分别为772.82、5 286.04、2 656.90 m2/（S·V）和17 724.60 m2/（S·V），光学透过率在80%以上。

, authors=周慧楠1, 王智浩1, 刘起英2, 史国华2, 郁建元3, 赵洪力1, authorsList=周慧楠, 王智浩, 刘起英, 史国华, 郁建元, 赵洪力, authorCompany=null, correspAuthors=赵洪力, authorNote=

周慧楠（1996—），男，硕士研究生。

, correspAuthorsNote=
赵洪力（1960—），男，博士，教授。
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ZHOU Huinan (1996-), male, Master candidate. E-mail:

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周慧楠（1996—），男，硕士研究生。

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SnO2/SnSe2异质结构物理性能的第一性原理研究
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周慧楠 1 , 王智浩 1 , 刘起英 2 , 史国华 2 , 郁建元 3 , 赵洪力 1
硅酸盐学报 | 研究论文 2023,51(10): 2626-2633
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硅酸盐学报 |研究论文 2023 , 51 (10) : 2626 -2633
SnO2/SnSe2异质结构物理性能的第一性原理研究
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周慧楠1 , 王智浩1, 刘起英2, 史国华2, 郁建元3, 赵洪力1
作者信息
  • 1．亚稳材料制备技术与科学国家重点实验室，燕山大学材料科学与工程学院，河北 秦皇岛 066004
  • 2．威海中玻新材料技术研发有限公司，山东 威海 264200
  • 3．唐山学院，河北 唐山 063000
通讯作者:
赵洪力（1960—），男，博士，教授。
作者简介:

周慧楠（1996—），男，硕士研究生。

First-Principles Studies on Optical and Electrical Properties of Intrinsic and Doped SnO2/SnSe2 Heterostructures
Huinan ZHOU1 , Zhihao WANG1, Qiying LIU2, Guohua SHI2, Jianyuan YU3, Hongli ZHAO1
Affiliations
  • 1.State Key Laboratory of Metastable Materials Preparation Technology and Science, College of Materials Science and Engineering, Yanshan University, Qinhuangdao 066004, Hebei, China
  • 2.Weihai Materials Technology R&D Co.Ltd., Weihai 264200, Shandong, China
  • 3.Tangshan University, Tangshan 063000, Hebei, China
    • Corresponding Author:
    ZHAO Hongli (1960-), male, Ph.D., Professor. E-mail:

    ZHOU Huinan (1996-), male, Master candidate. E-mail:

出版时间: 2023-10-20 doi: 10.14062/j.issn.0454-5648.20230068
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构建宽窄带隙同型异质结构的双层薄膜是提高透明导电薄膜光电性能的新思路。采用基于密度泛函的第一性原理，对本征和掺杂SnO2/SnSe2的电子结构、光学性质、载流子迁移率、电荷分布、能带排列进行计算。结果表明：本征和掺杂SnO2/SnSe2电子结构内部存在的电势差会使体系内部的电子向着界面处或SnSe2处转移，处于界面处的电子会在界面间隙内形成二维电子气并在界面处高速移动，从而提高了载流子的迁移率，而处于SnSe2处的电子由于没有杂质离子散射的影响迁移率也相应提高，4种不同掺杂类型异质结构的载流子迁移率分别为772.82、5 286.04、2 656.90 m2/（S·V）和17 724.60 m2/（S·V），光学透过率在80%以上。

透明导电薄膜  /  异质结构  /  第一性原理  /  载流子迁移率

It is important to improve its electrical and optical performances of transparent conductive thin films via constructing a double-layer homogeneous heterostructure with a wide and narrow band gap. The electronic structure, optical properties, carrier mobility, charge distribution, and energy band alignment of intrinsic and doped SnO2/SnSe2 were calculated using the first-principles based on density functionalities. The results show that a potential difference existing in the intrinsic and doped SnO2/SnSe2 electronic structures causes the electrons in the system to transfer to the interface or SnSe2, and the electrons at the interface form a two-dimensional electron gas (2-DEG) in the interface gap and move at a high speed at the interface, thereby increasing the mobility of carriers, while the electrons at SnSe2 have a corresponding increase in mobility due to the absence of impurity ion scattering. The mobilities are 772.82, 5 286.04, 2 656.90 m2/(S·V) and 17 724.60 m2/(S·V), respectively, and the optical transmittance is >80%.

transparent conductive oxide thin films  /  heterostructures  /  first principles  /  carrier mobility
周慧楠, 王智浩, 刘起英, 史国华, 郁建元, 赵洪力. SnO2/SnSe2异质结构物理性能的第一性原理研究. 硅酸盐学报, 2023 , 51 (10) : 2626 -2633 . DOI: 10.14062/j.issn.0454-5648.20230068
Huinan ZHOU, Zhihao WANG, Qiying LIU, Guohua SHI, Jianyuan YU, Hongli ZHAO. First-Principles Studies on Optical and Electrical Properties of Intrinsic and Doped SnO2/SnSe2 Heterostructures[J]. Journal of the Chinese Ceramic Society, 2023 , 51 (10) : 2626 -2633 . DOI: 10.14062/j.issn.0454-5648.20230068
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  • 国家自然科学基金(52172105)
  • 泰山产业领军人才工程
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2023年第51卷第10期
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doi: 10.14062/j.issn.0454-5648.20230068
  • 接收时间：2023-02-13
  • 首发时间：2026-10-19
  • 出版时间：2023-10-20
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  • 收稿日期：2023-02-13
  • 修回日期：2023-03-31
基金
国家自然科学基金(52172105)
泰山产业领军人才工程
作者信息
    1．亚稳材料制备技术与科学国家重点实验室，燕山大学材料科学与工程学院，河北 秦皇岛 066004
    2．威海中玻新材料技术研发有限公司，山东 威海 264200
    3．唐山学院，河北 唐山 063000

通讯作者:

赵洪力（1960—），男，博士，教授。
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鹅膏菌科Amanitaceae 2 11 5.26 鹅膏菌属 Amanita 10 4.78
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