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

P. D. C. King; T. D. Veal; F. Fuchs; Ch. Y. Wang; D. J. Payne; A. Bourlange; H. Zhang; G. R. Bell; V. Cimalla; O. Ambacher; R. G. Egdell; F. Bechstedt; C. F. McConville

doi:10.1103/PhysRevB.79.205211

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

P. D. C. King, T. D. Veal, F. Fuchs, Ch. Y. Wang, D. J. Payne, A. Bourlange, H. Zhang, G. R. Bell, V. Cimalla, O. Ambacher, R. G. Egdell, F. Bechstedt, C. F. McConville

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411 Citations (Scopus)

Abstract

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.

Original language	English
Pages (from-to)	205211
Number of pages	10
Journal	Physical Review. B, Condensed matter and materials physics
Volume	79
Issue number	20
DOIs	https://doi.org/10.1103/PhysRevB.79.205211
Publication status	Published - May 2009

Keywords

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

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10.1103/PhysRevB.79.205211

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King, P. D. C., Veal, T. D., Fuchs, F., Wang, C. Y., Payne, D. J., Bourlange, A., Zhang, H., Bell, G. R., Cimalla, V., Ambacher, O., Egdell, R. G., Bechstedt, F., & McConville, C. F. (2009). Band gap, electronic structure, and surface electron accumulation of cubic and rhombohedral In2O3. Physical Review. B, Condensed matter and materials physics, 79(20), 205211. https://doi.org/10.1103/PhysRevB.79.205211

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

abstract = "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.",

keywords = "density functional theory, electronic density of states, energy gap, indium compounds, surface states, valence bands, X-ray photoelectron spectra, TEMPERATURE DEPENDENCE, OPTICAL-PROPERTIES, INVERSION-LAYERS, INDIUM OXIDE, STATES, SEMICONDUCTORS, TRANSPARENT, PARAMETERS, DENSITIES, FILMS",

author = "King, {P. D. C.} and Veal, {T. D.} and F. Fuchs and Wang, {Ch. Y.} and Payne, {D. J.} and A. Bourlange and H. Zhang and Bell, {G. R.} and V. Cimalla and O. Ambacher and Egdell, {R. G.} and F. Bechstedt and McConville, {C. F.}",

year = "2009",

month = may,

doi = "10.1103/PhysRevB.79.205211",

language = "English",

volume = "79",

pages = "205211",

journal = "Physical Review. B, Condensed matter and materials physics",

issn = "1098-0121",

publisher = "American Physical Society",

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King, PDC, Veal, TD, Fuchs, F, Wang, CY, Payne, DJ, Bourlange, A, Zhang, H, Bell, GR, Cimalla, V, Ambacher, O, Egdell, RG, Bechstedt, F & McConville, CF 2009, 'Band gap, electronic structure, and surface electron accumulation of cubic and rhombohedral In2O3', Physical Review. B, Condensed matter and materials physics, vol. 79, no. 20, pp. 205211. https://doi.org/10.1103/PhysRevB.79.205211

TY - JOUR

T1 - Band gap, electronic structure, and surface electron accumulation of cubic and rhombohedral In2O3

AU - King, P. D. C.

AU - Veal, T. D.

AU - Fuchs, F.

AU - Wang, Ch. Y.

AU - Payne, D. J.

AU - Bourlange, A.

AU - Zhang, H.

AU - Bell, G. R.

AU - Cimalla, V.

AU - Ambacher, O.

AU - Egdell, R. G.

AU - Bechstedt, F.

AU - McConville, C. F.

PY - 2009/5

Y1 - 2009/5

N2 - 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.

AB - 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.

KW - density functional theory

KW - electronic density of states

KW - energy gap

KW - indium compounds

KW - surface states

KW - valence bands

KW - X-ray photoelectron spectra

KW - TEMPERATURE DEPENDENCE

KW - OPTICAL-PROPERTIES

KW - INVERSION-LAYERS

KW - INDIUM OXIDE

KW - STATES

KW - SEMICONDUCTORS

KW - TRANSPARENT

KW - PARAMETERS

KW - DENSITIES

KW - FILMS

U2 - 10.1103/PhysRevB.79.205211

DO - 10.1103/PhysRevB.79.205211

M3 - Article

SN - 1098-0121

VL - 79

SP - 205211

JO - Physical Review. B, Condensed matter and materials physics

JF - Physical Review. B, Condensed matter and materials physics

IS - 20

ER -

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

Abstract

Keywords

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