{"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":null,"pages":null},"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}
引用次数: 5
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.
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.