Electronic Structure and Optical Properties of Antimony-Doped SnO2 from First-Principle Study

A first-principles study has been performed to calculate the electronic and optical properties of the SbxSn1-xO system. The simulations are based upon the method of generalized gradient approximations with the Perdew-Burke-Ernzerhof form in the framework of density functional theory. The supercell s...

Ausführliche Beschreibung

Gespeichert in:

Bibliographische Detailangaben
Veröffentlicht in:	理论物理通讯：英文版 2012, Vol.57 (1), p.145-150
1. Verfasser:	芦鹏飞沈阅俞重远赵龙李琼瑶马世甲韩利红刘玉敏
Format:	Artikel
Sprache:	eng
Schlagworte:	SnO2 光学性质密度泛函理论广义梯度电子结构第一性原理近似方法锑掺杂
Online-Zugang:	Volltext
Tags:	Tag hinzufügen Keine Tags, Fügen Sie den ersten Tag hinzu!

container_end_page	150
container_issue	1
container_start_page	145
container_title	理论物理通讯：英文版
container_volume	57
creator	芦鹏飞沈阅俞重远赵龙李琼瑶马世甲韩利红刘玉敏
description	A first-principles study has been performed to calculate the electronic and optical properties of the SbxSn1-xO system. The simulations are based upon the method of generalized gradient approximations with the Perdew-Burke-Ernzerhof form in the framework of density functional theory. The supercell structure shows a trend from expanding to shrinking with the increasing Sb concentration. The increasing Sb concentration induces the band gap narrowing. Optical transition has shifted to the low energy range with increasing Sb concentration. Other important optical constants such as the dielectric function, reflectivity, refractive index, and electron energy loss function for Sb-doped SnO2 are discussed. The optical absorption edge of SnO2 doped with Sb also shows a redshift.
doi_str_mv	10.1088/0253-6102/57/1/22
format	Article
fullrecord	<record><control><sourceid>chongqing</sourceid><recordid>TN_cdi_chongqing_primary_40562455</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><cqvip_id>40562455</cqvip_id><sourcerecordid>40562455</sourcerecordid><originalsourceid>FETCH-LOGICAL-c111t-3a3ea041ab2154566e645cfb28051ce819c2ece71a5f6d5ece645d632c8ea4303</originalsourceid><addsrcrecordid>eNo9jM1Kw0AURmehYK0-gLvxAcbMnb_EZamtCoUUqksp05tJHUkmcTJZ5O0NKK6-j3PgEHIH_AF4UWRcaMkMcJHpPINMiAuy-GdX5HoYvjjnIjewIB-bxmGKXfBIDymOmMboqA0VLfvk0TZ0H7vexeTdQLuarkLybRcm9jTTih5CKWgdu5ZufRwS20cf0PeNm2NjNd2Qy9o2g7v92yV5327e1i9sVz6_rlc7hgCQmLTSWa7AngRopY1xRmmsT6LgGtAV8IjCocvB6tpUer6zr4wUWDirJJdLcv_bxc8unL99OB_76Fsbp6Pi2giltfwBiahTMg</addsrcrecordid><sourcetype>Publisher</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype></control><display><type>article</type><title>Electronic Structure and Optical Properties of Antimony-Doped SnO2 from First-Principle Study</title><source>IOP Publishing Journals</source><source>Institute of Physics (IOP) Journals - HEAL-Link</source><source>Alma/SFX Local Collection</source><creator>芦鹏飞沈阅俞重远赵龙李琼瑶马世甲韩利红刘玉敏</creator><creatorcontrib>芦鹏飞沈阅俞重远赵龙李琼瑶马世甲韩利红刘玉敏</creatorcontrib><description>A first-principles study has been performed to calculate the electronic and optical properties of the SbxSn1-xO system. The simulations are based upon the method of generalized gradient approximations with the Perdew-Burke-Ernzerhof form in the framework of density functional theory. The supercell structure shows a trend from expanding to shrinking with the increasing Sb concentration. The increasing Sb concentration induces the band gap narrowing. Optical transition has shifted to the low energy range with increasing Sb concentration. Other important optical constants such as the dielectric function, reflectivity, refractive index, and electron energy loss function for Sb-doped SnO2 are discussed. The optical absorption edge of SnO2 doped with Sb also shows a redshift.</description><identifier>ISSN: 0253-6102</identifier><identifier>DOI: 10.1088/0253-6102/57/1/22</identifier><language>eng</language><subject>SnO2 ; 光学性质 ; 密度泛函理论 ; 广义梯度 ; 电子结构 ; 第一性原理 ; 近似方法 ; 锑掺杂</subject><ispartof>理论物理通讯：英文版, 2012, Vol.57 (1), p.145-150</ispartof><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Uhttp://image.cqvip.com/vip1000/qk/83837X/83837X.jpg</thumbnail><link.rule.ids>314,780,784,4024,27923,27924,27925</link.rule.ids></links><search><creatorcontrib>芦鹏飞沈阅俞重远赵龙李琼瑶马世甲韩利红刘玉敏</creatorcontrib><title>Electronic Structure and Optical Properties of Antimony-Doped SnO2 from First-Principle Study</title><title>理论物理通讯：英文版</title><addtitle>Communications in Theoretical Physics</addtitle><description>A first-principles study has been performed to calculate the electronic and optical properties of the SbxSn1-xO system. The simulations are based upon the method of generalized gradient approximations with the Perdew-Burke-Ernzerhof form in the framework of density functional theory. The supercell structure shows a trend from expanding to shrinking with the increasing Sb concentration. The increasing Sb concentration induces the band gap narrowing. Optical transition has shifted to the low energy range with increasing Sb concentration. Other important optical constants such as the dielectric function, reflectivity, refractive index, and electron energy loss function for Sb-doped SnO2 are discussed. The optical absorption edge of SnO2 doped with Sb also shows a redshift.</description><subject>SnO2</subject><subject>光学性质</subject><subject>密度泛函理论</subject><subject>广义梯度</subject><subject>电子结构</subject><subject>第一性原理</subject><subject>近似方法</subject><subject>锑掺杂</subject><issn>0253-6102</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2012</creationdate><recordtype>article</recordtype><recordid>eNo9jM1Kw0AURmehYK0-gLvxAcbMnb_EZamtCoUUqksp05tJHUkmcTJZ5O0NKK6-j3PgEHIH_AF4UWRcaMkMcJHpPINMiAuy-GdX5HoYvjjnIjewIB-bxmGKXfBIDymOmMboqA0VLfvk0TZ0H7vexeTdQLuarkLybRcm9jTTih5CKWgdu5ZufRwS20cf0PeNm2NjNd2Qy9o2g7v92yV5327e1i9sVz6_rlc7hgCQmLTSWa7AngRopY1xRmmsT6LgGtAV8IjCocvB6tpUer6zr4wUWDirJJdLcv_bxc8unL99OB_76Fsbp6Pi2giltfwBiahTMg</recordid><startdate>2012</startdate><enddate>2012</enddate><creator>芦鹏飞沈阅俞重远赵龙李琼瑶马世甲韩利红刘玉敏</creator><scope>2RA</scope><scope>92L</scope><scope>CQIGP</scope><scope>~WA</scope></search><sort><creationdate>2012</creationdate><title>Electronic Structure and Optical Properties of Antimony-Doped SnO2 from First-Principle Study</title><author>芦鹏飞沈阅俞重远赵龙李琼瑶马世甲韩利红刘玉敏</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c111t-3a3ea041ab2154566e645cfb28051ce819c2ece71a5f6d5ece645d632c8ea4303</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2012</creationdate><topic>SnO2</topic><topic>光学性质</topic><topic>密度泛函理论</topic><topic>广义梯度</topic><topic>电子结构</topic><topic>第一性原理</topic><topic>近似方法</topic><topic>锑掺杂</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>芦鹏飞沈阅俞重远赵龙李琼瑶马世甲韩利红刘玉敏</creatorcontrib><collection>中文科技期刊数据库</collection><collection>中文科技期刊数据库-CALIS站点</collection><collection>中文科技期刊数据库-7.0平台</collection><collection>中文科技期刊数据库- 镜像站点</collection><jtitle>理论物理通讯：英文版</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>芦鹏飞沈阅俞重远赵龙李琼瑶马世甲韩利红刘玉敏</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Electronic Structure and Optical Properties of Antimony-Doped SnO2 from First-Principle Study</atitle><jtitle>理论物理通讯：英文版</jtitle><addtitle>Communications in Theoretical Physics</addtitle><date>2012</date><risdate>2012</risdate><volume>57</volume><issue>1</issue><spage>145</spage><epage>150</epage><pages>145-150</pages><issn>0253-6102</issn><abstract>A first-principles study has been performed to calculate the electronic and optical properties of the SbxSn1-xO system. The simulations are based upon the method of generalized gradient approximations with the Perdew-Burke-Ernzerhof form in the framework of density functional theory. The supercell structure shows a trend from expanding to shrinking with the increasing Sb concentration. The increasing Sb concentration induces the band gap narrowing. Optical transition has shifted to the low energy range with increasing Sb concentration. Other important optical constants such as the dielectric function, reflectivity, refractive index, and electron energy loss function for Sb-doped SnO2 are discussed. The optical absorption edge of SnO2 doped with Sb also shows a redshift.</abstract><doi>10.1088/0253-6102/57/1/22</doi><tpages>6</tpages></addata></record>
fulltext	fulltext
identifier	ISSN: 0253-6102
ispartof	理论物理通讯：英文版, 2012, Vol.57 (1), p.145-150
issn	0253-6102
language	eng
recordid	cdi_chongqing_primary_40562455
source	IOP Publishing Journals; Institute of Physics (IOP) Journals - HEAL-Link; Alma/SFX Local Collection
subjects	SnO2 光学性质密度泛函理论广义梯度电子结构第一性原理近似方法锑掺杂
title	Electronic Structure and Optical Properties of Antimony-Doped SnO2 from First-Principle Study
url	https://sfx.bib-bvb.de/sfx_tum?ctx_ver=Z39.88-2004&ctx_enc=info:ofi/enc:UTF-8&ctx_tim=2025-01-04T02%3A58%3A28IST&url_ver=Z39.88-2004&url_ctx_fmt=infofi/fmt:kev:mtx:ctx&rfr_id=info:sid/primo.exlibrisgroup.com:primo3-Article-chongqing&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.genre=article&rft.atitle=Electronic%20Structure%20and%20Optical%20Properties%20of%20Antimony-Doped%20SnO2%20from%20First-Principle%20Study&rft.jtitle=%E7%90%86%E8%AE%BA%E7%89%A9%E7%90%86%E9%80%9A%E8%AE%AF%EF%BC%9A%E8%8B%B1%E6%96%87%E7%89%88&rft.au=%E8%8A%A6%E9%B9%8F%E9%A3%9E%20%E6%B2%88%E9%98%85%20%E4%BF%9E%E9%87%8D%E8%BF%9C%20%E8%B5%B5%E9%BE%99%20%E6%9D%8E%E7%90%BC%E7%91%B6%20%E9%A9%AC%E4%B8%96%E7%94%B2%20%E9%9F%A9%E5%88%A9%E7%BA%A2%20%E5%88%98%E7%8E%89%E6%95%8F&rft.date=2012&rft.volume=57&rft.issue=1&rft.spage=145&rft.epage=150&rft.pages=145-150&rft.issn=0253-6102&rft_id=info:doi/10.1088/0253-6102/57/1/22&rft_dat=%3Cchongqing%3E40562455%3C/chongqing%3E%3Curl%3E%3C/url%3E&disable_directlink=true&sfx.directlink=off&sfx.report_link=0&rft_id=info:oai/&rft_id=info:pmid/&rft_cqvip_id=40562455&rfr_iscdi=true