First-Principles Investigations on Electronic Properties of Rutile TiO2:F and SnO2:F

被引：0

作者：

Zhang Ruishuo ^{[1
]}

Liu Yong ^{[1
]}

Gao Qian ^{[1
]}

Teng Fan ^{[1
]}

Song Chenlu ^{[1
]}

Han Gaorong ^{[1
]}

机构：

[1] Zhejiang Univ, Hangzhou 310027, Zhejiang, Peoples R China

来源：

RARE METAL MATERIALS AND ENGINEERING | 2012年 / 41卷

基金：

中国国家自然科学基金;

关键词：

first-principles; rutile TiO2; SnO2; electronic properties; TRANSPARENT CONDUCTING OXIDES; DOPED ANATASE TIO2; FILM;

D O I：

暂无

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The electronic properties of rutile TiO2:F and SnO2:F were investigated by first-principles calculations. The calculated results show that the formation energy of rutile TiO2:F is a little lower than that of SnO2:F, making it much easier for F to incorporate into TiO2 than that into SnO2. However, The conduction band of SnO2:F is composed of s and p states, while that of rutile TiO2:F mainly comprises d states, which is much flatter and makes the effective mass much larger. Besides, the ionization rate of F in rutile TiO2:F is much lower than that in SnO2:F, which makes the free charge carriers much less. The theoretical findings predict that ruffle TiO2:F is not suitable for TCO application by comparing with SnO2:F.

引用

页码：18 / 21

页数：4

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