First-principles study on rutile TiO2 quantum dots

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	First-principles study on rutile TiO2 quantum dots
	Peng, HW ; Li, JB ; Li, SS ; Xia, JB
刊名	journal of physical chemistry c
	2008
卷号	112 期号:36 页码:13964-13969
关键词	TITANIUM-DIOXIDE SURFACE
ISSN号	1932-7447
通讯作者	li, jb, chinese acad sci, inst semicond, state key lab superlattices & microstruct, pob 912, beijing 100083, peoples r china. 电子邮箱地址: jbli@semi.ac.cn
中文摘要	the electronic structure of rutile tio2 quantum dots (qds) are investigated via the first-principles band structure method. we first propose a model to passivate the rutile tio2 surfaces for the local density approximation calculations. in this model pseudohydrogen atoms are used to passivate the surface dangling bonds, which remove the localized in-cap surface states in the tio2 qds. as the size of the qd decreases, the band gap evolves as e-g(dot) = e-g(bulk) + 73.70/d(1.93), where e-g(dot) and d are the band gap and diameter of the qd, and e-g(bulk) is the band gap of the bulk rutile tio2. the valence band maximum and the conduction band minimum states of the qds are distributed mostly in the interior of the qds, and they well inherit the atomic characteristics of those states of the bulk rutile tio2.
学科主题	半导体化学
收录类别	SCI
资助信息	chinese academy of sciences national natural science foundation of china 60521001 60776061j.l. gratefully acknowledges financial support from "one-hundred talents plan" of the chinese academy of sciences. this work was supported by the national natural science foundation of china under grants 60521001 and 60776061.
语种	英语
公开日期	2010-03-08
内容类型	期刊论文
源URL	[http://ir.semi.ac.cn/handle/172111/6496]
专题	半导体研究所_中国科学院半导体研究所（2009年前）
推荐引用方式 GB/T 7714	Peng, HW,Li, JB,Li, SS,et al. First-principles study on rutile TiO2 quantum dots[J]. journal of physical chemistry c,2008,112(36):13964-13969.
APA	Peng, HW,Li, JB,Li, SS,&Xia, JB.(2008).First-principles study on rutile TiO2 quantum dots.journal of physical chemistry c,112(36),13964-13969.
MLA	Peng, HW,et al."First-principles study on rutile TiO2 quantum dots".journal of physical chemistry c 112.36(2008):13964-13969.