The electronic and optical properties of carbon-doped SrTiO3: Density functional characterization

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	The electronic and optical properties of carbon-doped SrTiO3: Density functional characterization
	N. Li ; K. L. Yao
刊名	Aip Advances
	2012
卷号	2 期号:3
关键词	generalized gradient approximation visible-light photocatalytic activity codoped srtio3 absorption nitrogen water metal
ISSN号	2158-3226
中文摘要	The electronic properties and optical activities of C-doped cubic SrTiO3 in perovskite structure are studied by first-principles calculation. The calculated formation energies show that the substitutional C impurity is preferentially occupied at the Ti site. For C@O, the C impurity introduces spin-polarized gap states, and the associated electron excitations among the valence band, the conduction band and the gap states produce various visible-light absorption thresholds. For C@Ti, some C gap states of s-character appear near the bottom of the conduction band, which result in the lowered optical transition energy and thus the visible light absorption as observed in the experiment. Copyright 2012 Author(s). This article is distributed under a Creative Commons Attribution 3.0 Unported License. [http://dx.doi.org/10.1063/1.4746023]
原文出处	://WOS:000309388800035
公开日期	2013-02-05
内容类型	期刊论文
源URL	[http://ir.imr.ac.cn/handle/321006/60061]
专题	金属研究所_中国科学院金属研究所
推荐引用方式 GB/T 7714	N. Li,K. L. Yao. The electronic and optical properties of carbon-doped SrTiO3: Density functional characterization[J]. Aip Advances,2012,2(3).
APA	N. Li,&K. L. Yao.(2012).The electronic and optical properties of carbon-doped SrTiO3: Density functional characterization.Aip Advances,2(3).
MLA	N. Li,et al."The electronic and optical properties of carbon-doped SrTiO3: Density functional characterization".Aip Advances 2.3(2012).