双掺杂锐钛矿TiO2的第一性原理计算

IF 0.8 4区化学 Q4 CHEMISTRY, INORGANIC & NUCLEAR

无机化学学报 Pub Date : 2013-01-10 DOI:10.3969/J.ISSN.1001-4861.2013.00.027

Wu Guo-hao, Zheng Shu-kai, L. Xiao

{"title":"双掺杂锐钛矿TiO2的第一性原理计算","authors":"Wu Guo-hao, Zheng Shu-kai, L. Xiao","doi":"10.3969/J.ISSN.1001-4861.2013.00.027","DOIUrl":null,"url":null,"abstract":"The electronic structures and optical properties of pure anatase TiO2 and Bi-doped anatase TiO2 were calculated using the plane-wave ultra-soft pseudo-potential (PWPP) method based on the density functional theory (DFT). The results indicate the populations of Ti atoms decline and those of O atoms increase. The Bi doping introduces impurity energy level into the forbidden band. It was found that the impurity energy level is composed of Bi6s, O2p and Ti3d orbitals. The forbidden band width of the Bi-doped anatase TiO2 increases a little. But the detrimental effect arose from the enlargement of forbidden band is offset by the function of the impurity energy level, which results in a red shift of the absorption edge and a strong absorption ability for the Bi-doped anatase TiO2.","PeriodicalId":9986,"journal":{"name":"无机化学学报","volume":"10 1","pages":""},"PeriodicalIF":0.8000,"publicationDate":"2013-01-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"5","resultStr":"{\"title\":\"First-Principles Calculation of Bi-Doped Anatase TiO2\",\"authors\":\"Wu Guo-hao, Zheng Shu-kai, L. Xiao\",\"doi\":\"10.3969/J.ISSN.1001-4861.2013.00.027\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"The electronic structures and optical properties of pure anatase TiO2 and Bi-doped anatase TiO2 were calculated using the plane-wave ultra-soft pseudo-potential (PWPP) method based on the density functional theory (DFT). The results indicate the populations of Ti atoms decline and those of O atoms increase. The Bi doping introduces impurity energy level into the forbidden band. It was found that the impurity energy level is composed of Bi6s, O2p and Ti3d orbitals. The forbidden band width of the Bi-doped anatase TiO2 increases a little. But the detrimental effect arose from the enlargement of forbidden band is offset by the function of the impurity energy level, which results in a red shift of the absorption edge and a strong absorption ability for the Bi-doped anatase TiO2.\",\"PeriodicalId\":9986,\"journal\":{\"name\":\"无机化学学报\",\"volume\":\"10 1\",\"pages\":\"\"},\"PeriodicalIF\":0.8000,\"publicationDate\":\"2013-01-10\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"5\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"无机化学学报\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://doi.org/10.3969/J.ISSN.1001-4861.2013.00.027\",\"RegionNum\":4,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q4\",\"JCRName\":\"CHEMISTRY, INORGANIC & NUCLEAR\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"无机化学学报","FirstCategoryId":"92","ListUrlMain":"https://doi.org/10.3969/J.ISSN.1001-4861.2013.00.027","RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"CHEMISTRY, INORGANIC & NUCLEAR","Score":null,"Total":0}

引用次数: 5

摘要

采用基于密度泛函理论(DFT)的平面波超软赝势(PWPP)方法计算了纯锐钛矿TiO2和双掺杂锐钛矿TiO2的电子结构和光学性质。结果表明，Ti原子的居群减少，O原子的居群增加。铋掺杂将杂质能级引入禁带。发现杂质能级由Bi6s、O2p和Ti3d轨道组成。双掺杂锐钛矿TiO2的禁带宽度略有增加。但杂质能级的作用抵消了禁带增大带来的不利影响，使双掺杂锐钛矿TiO2的吸收边发生红移，具有较强的吸收能力。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

查看原文本刊更多论文

First-Principles Calculation of Bi-Doped Anatase TiO2

The electronic structures and optical properties of pure anatase TiO2 and Bi-doped anatase TiO2 were calculated using the plane-wave ultra-soft pseudo-potential (PWPP) method based on the density functional theory (DFT). The results indicate the populations of Ti atoms decline and those of O atoms increase. The Bi doping introduces impurity energy level into the forbidden band. It was found that the impurity energy level is composed of Bi6s, O2p and Ti3d orbitals. The forbidden band width of the Bi-doped anatase TiO2 increases a little. But the detrimental effect arose from the enlargement of forbidden band is offset by the function of the impurity energy level, which results in a red shift of the absorption edge and a strong absorption ability for the Bi-doped anatase TiO2.

求助全文

通过发布文献求助，成功后即可免费获取论文全文。去求助

来源期刊

无机化学学报化学-无机化学与核化学

CiteScore

1.40

自引率

42.90%

发文量

8709

审稿时长

2.2 months

期刊介绍： “Chinese Journal of Inorganic Chemistry” publishes fundamental studies in all phases of inorganic chemistry, including solid-state chemistry, coordination chemistry, inorganic materials chemistry, bioinorganic chemistry, organometallic chemistry, theoretical inorganic chemistry, supermolecule chemistry, applied inorganic chemistry and related field of catalysis. Emphasis is on the synthesis, thermodynamics, kinetics, spectroscopy, structure and bonding properties of new and known compounds. In addition to full-length research articles, “Chinese Journal of Inorganic Chemistry” also publishes notes, letters, and reviews. “Chinese Journal of Inorganic Chemistry” accepts manuscript written in simplified Chinese or English.