DOI: 10.1143/jjap.40.3231. Electronic Structure Analyses of Sn-doped In<sub>2</sub>O<sub>3</sub>

Electronic Structure Analyses of Sn-doped In2O3

10.1143/jjap.40.3231

Crossref journal-article

IOP Publishing

Japanese Journal of Applied Physics (266)

Abstract

Electronic structures of Sn-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 Sn 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-Möss 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.

Bibliography

Hidefumi Odaka, H. O., Yuzo Shigesato, Y. S., Takashi Murakami, T. M., & Shuichi Iwata, S. I. (2001). Electronic Structure Analyses of Sn-doped In2O3. Japanese Journal of Applied Physics, 40(5R), 3231.

Authors 4

Hidefumi Odaka Hidefumi Odaka (first)
Yuzo Shigesato Yuzo Shigesato (additional)
Takashi Murakami Takashi Murakami (additional)
Shuichi Iwata Shuichi Iwata (additional)

References 32 Referenced 65

10.1103/PhysRevB.30.3240 / Phys. Rev. B. (1984)
10.1016/B978-0-08-040937-5.50005-X (1991)
10.1063/1.324149 / J. Appl. Phys. (1977)
10.1016/0022-3697(89)90001-2 / J. Phys. Chem. Solids (1989)
10.1380/jsssj.17.440 / Hyomen Kagagu (1996)
10.1063/1.1707830 / J. Appl. Phys. (1966)
10.1016/0040-6090(79)90298-0 / Thin Solid Films (1979)
10.1143/JJAP.36.5551 / Jpn. J. Appl. Phys. (1997)
10.1103/PhysRevB.19.6064 / Phys. Rev. B (1979)
10.1103/PhysRevB.12.3060 / Phys. Rev. B (1975)
10.1063/1.107673 / Appl. Phys. Lett. (1992)
10.1007/BF00619080 / Appl. Phys. A (1982)
10.3131/jvsj.30.546 / Shinku (1987)
10.1103/PhysRev.136.B864 / Phys. Rev. (1964)
{'key': 'crKey-10.1143/JJAP.40.3231-BIB15'}
10.1088/0022-3719/4/18/016 / J. Phys. C (1971)
{'key': 'crKey-10.1143/JJAP.40.3231-BIB17', 'first-page': '1629', 'volume': '4', 'year': '1972', 'journal-title': 'J. Phys. C'} / J. Phys. C (1972)
10.1103/PhysRevB.13.5188 / Phys. Rev. B (1976)
10.1016/0040-6090(89)90361-1 / Thin Solid Films (1989)
10.1143/JJAP.38.3453 / Jpn. J. Appl. Phys. (1999)
10.1103/PhysRevB.51.13972 / Phys. Rev. B (1995)
10.1103/PhysRev.93.632 / Phys. Rev. (1954)
10.1088/0370-1301/67/10/306 / Proc. Phys. Soc. London Ser. B (1954)
10.1063/1.352887 / J. Appl. Phys. (1993)
{'year': '1970', 'key': 'crKey-10.1143/JJAP.40.3231-BIB25'} (1970)
10.1016/S0092-640X(70)80017-1 / Nucl. Data Tables A (1970)
10.1016/S0092-640X(73)80015-4 / At. Data (1973)
10.1016/0368-2048(76)80015-1 / Spectron Sectrosc. Relat. Phenom. (1976)
{'key': 'crKey-10.1143/JJAP.40.3231-BIB29'}
10.1016/0092-640X(85)90016-6 / At. Data & Nucl. Data Tables (1985)
10.1007/BF00889507 / Appl. Phys. (1973)
10.1063/1.353251 / J. Appl. Phys. (1993)

Dates

Type	When
Created	22 years, 10 months ago (Oct. 1, 2002, 4:34 p.m.)
Deposited	2 years, 4 months ago (April 23, 2023, 1:03 p.m.)
Indexed	1 month ago (July 31, 2025, 11:45 p.m.)
Issued	24 years, 4 months ago (May 1, 2001)
Published	24 years, 4 months ago (May 1, 2001)
Published Print	24 years, 4 months ago (May 1, 2001)

Funders 0

None

BibTeX

@article{Hidefumi_Odaka_2001, title={Electronic Structure Analyses of Sn-doped In2O3}, volume={40}, ISSN={1347-4065}, url={http://dx.doi.org/10.1143/jjap.40.3231}, DOI={10.1143/jjap.40.3231}, number={5R}, journal={Japanese Journal of Applied Physics}, publisher={IOP Publishing}, author={Hidefumi Odaka, Hidefumi Odaka and Yuzo Shigesato, Yuzo Shigesato and Takashi Murakami, Takashi Murakami and Shuichi Iwata, Shuichi Iwata}, year={2001}, month=may, pages={3231} }

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