Band gap, electronic structure, and surface electron accumulation of cubic and rhombohedral In2O3

被引：131

作者：

King, P. D. C. ^{[1
]}

Veal, T. D. ^{[1
]}

Fuchs, F. ^{[2
]}

Wang, Ch. Y. ^{[3
]}

Payne, D. J. ^{[4
]}

Bourlange, A. ^{[4
]}

Zhang, H. ^{[4
]}

Bell, G. R. ^{[1
]}

Cimalla, V. ^{[3
]}

Ambacher, O. ^{[3
]}

Egdell, R. G. ^{[4
]}

Bechstedt, F. ^{[2
]}

McConville, C. F. ^{[1
]}

机构：

[1] Univ Warwick, Dept Phys, Coventry CV4 7AL, W Midlands, England

[2] Univ Jena, Inst Festkorpertheorie & Opt, D-07743 Jena, Germany

[3] Fraunhofer Inst Appl Solid State Phys, D-79108 Freiburg, Germany

[4] Univ Oxford, Dept Chem, Chem Res Lab, Oxford OX1 3TA, England

来源：

PHYSICAL REVIEW B | 2009年 / 79卷 / 20期

基金：

英国工程与自然科学研究理事会;

关键词：

density functional theory; electronic density of states; energy gap; indium compounds; surface states; valence bands; X-ray photoelectron spectra; TEMPERATURE-DEPENDENCE; OPTICAL-PROPERTIES; OXIDE; STATES; TRANSPARENT; PARAMETERS; DENSITIES; LAYERS; FILMS;

D O I：

10.1103/PhysRevB.79.205211

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The bulk and surface electronic structure of In2O3 has proved controversial, prompting the current combined experimental and theoretical investigation. The band gap of single-crystalline In2O3 is determined as 2.93 +/- 0.15 and 3.02 +/- 0.15 eV for the cubic bixbyite and rhombohedral polymorphs, respectively. The valence-band density of states is investigated from x-ray photoemission spectroscopy measurements and density-functional theory calculations. These show excellent agreement, supporting the absence of any significant indirect nature of the In2O3 band gap. Clear experimental evidence for an s-d coupling between In 4d and O 2s derived states is also observed. Electron accumulation, recently reported at the (001) surface of bixbyite material, is also shown to be present at the bixbyite (111) surface and the (0001) surface of rhombohedral In2O3.

引用

页数：10

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