First-principles study on rutile TiO2 quantum dots

被引：50

作者：

Peng, Haowei ^{[1
]}

Li, Jingbo ^{[1
]}

Li, Shu-Shen ^{[1
]}

Xia, Jian-Bai ^{[1
]}

机构：

[1] Chinese Acad Sci, Inst Semicond, State Key Lab Superlattices & Microstruct, Beijing 100083, Peoples R China

来源：

JOURNAL OF PHYSICAL CHEMISTRY C | 2008年 / 112卷 / 36期

基金：

中国国家自然科学基金;

关键词：

Oxide minerals - Titanium dioxide - Electronic structure - Dangling bonds - Calculations - Nanocrystals - Local density approximation - Semiconductor quantum dots;

D O I：

10.1021/jp8042973

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

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.

引用

页码：13964 / 13969

页数：6

共 20 条

[1] RUTILE - NORMAL PROBABILITY PLOT ANALYSIS AND ACCURATE MEASUREMENT OF CRYSTAL STRUCTURE [J].