共 31 条
Electronic structure analyses of Sn-doped In2O3
被引:63
作者:
Odaka, H
Shigesato, Y
Murakami, T
Iwata, S
机构:
[1] Asahi Glass Co Ltd, Comp & Anal Technol Ctr, Kanagawa Ku, Yokohama, Kanagawa 221, Japan
[2] Aoyama Gakuin Univ, Coll Sci & Engn, Setagaya Ku, Tokyo 157, Japan
[3] Teijin Mol Simulat Inc, Sci & Tech Div, Chuo Ku, Tokyo 103, Japan
[4] Univ Tokyo, RACE, Meguro Ku, Tokyo 156, Japan
[5] Teijin Syst Technol Ltd, Business Planning & Dev Sci Syst Div, Bunkyo Ku, Tokyo 1130033, Japan
来源:
JAPANESE JOURNAL OF APPLIED PHYSICS PART 1-REGULAR PAPERS BRIEF COMMUNICATIONS & REVIEW PAPERS
|
2001年
/
40卷
/
5A期
关键词:
electronic structure;
ITO;
D O I:
10.1143/JJAP.40.3231
中图分类号:
O59 [应用物理学];
学科分类号:
摘要:
Electronic structures of Sti-doped In2O3 (ITO) have been investigated for the first time by using a first-principles calculation method based on the density functional theory. Calculated partial density of states (PDOS) analyses showed that a Sri atom substituted for an indium one formed three impurity bands with s-like symmetry, the second band of the three bands overlapped the conduction band of In2O3, and the Fermi energy of ITO was captured in this impurity band. The PDOS analyses also revealed that the substitution of a Sn atom did not significantly destroy the shape of density of states around the bottom of the conduction band, which gave a physical foundation for the Burstein-Moss shift model used up to now. Carrier generation mechanism and past experimental results, such as those of X-ray photoelectron spectroscopy, temperature dependency of electrical conductivity and carrier-concentration dependency of optical effective mass of ITO, are discussed based on the present theoretical calculation results.
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页码:3231 / 3235
页数:5
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