Abstract
We investigate InxCd1-xO materials, where x = 0.0, 0.031, 0.063 and 0.125, to understand their high electrical conductivity and optical transparency windows, using the full-potential linearized augmented plane wave (FLAPW) method. In addition, we employ the screened exchange LDA (sX-LDA) method to evaluate accurate band structures including band gap that is underestimated by the LDA calculations. The results show a dramatic Burstein-Moss shift of the absorption edge by the In doping, reflecting the small effective mass of the Cd 5s conduction band. The calculated direct band gaps, 2.36 eV for x = 0.0 and 3.17 eV for x = 0.063, show excellent agreement with experiment. The effective mass of the conduction band of CdO is calculated to be 0.24 me (in the △ direction), in good agreement with an experimental value of 0.27 me, explaining its high electrical conductivity. The hybridization between the Cd 5s and the In 5s states yields complex many-body effects in the conduction bands: a hybridization gap in the conduction bands and a band-gap narrowing which cancels the further Burstein-Moss shift for higher In doping.
| Original language | English |
|---|---|
| Pages (from-to) | 101-105 |
| Number of pages | 5 |
| Journal | Thin Solid Films |
| Volume | 411 |
| Issue number | 1 |
| DOIs | |
| Publication status | Published - May 22 2002 |
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Keywords
- Band structure
- Optical properties
ASJC Scopus subject areas
- Surfaces, Coatings and Films
- Condensed Matter Physics
- Surfaces and Interfaces
Cite this
First-principles calculations for understanding high conductivity and optical transparency in InxCd1-xO films. / Asahi, R.; Wang, A.; Babcock, J. R.; Edleman, N. L.; Metz, A. W.; Lane, M. A.; Dravid, V. P.; Kannewurf, C. R.; Freeman, Arthur J; Marks, Tobin J.
In: Thin Solid Films, Vol. 411, No. 1, 22.05.2002, p. 101-105.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - First-principles calculations for understanding high conductivity and optical transparency in InxCd1-xO films
AU - Asahi, R.
AU - Wang, A.
AU - Babcock, J. R.
AU - Edleman, N. L.
AU - Metz, A. W.
AU - Lane, M. A.
AU - Dravid, V. P.
AU - Kannewurf, C. R.
AU - Freeman, Arthur J
AU - Marks, Tobin J
PY - 2002/5/22
Y1 - 2002/5/22
N2 - We investigate InxCd1-xO materials, where x = 0.0, 0.031, 0.063 and 0.125, to understand their high electrical conductivity and optical transparency windows, using the full-potential linearized augmented plane wave (FLAPW) method. In addition, we employ the screened exchange LDA (sX-LDA) method to evaluate accurate band structures including band gap that is underestimated by the LDA calculations. The results show a dramatic Burstein-Moss shift of the absorption edge by the In doping, reflecting the small effective mass of the Cd 5s conduction band. The calculated direct band gaps, 2.36 eV for x = 0.0 and 3.17 eV for x = 0.063, show excellent agreement with experiment. The effective mass of the conduction band of CdO is calculated to be 0.24 me (in the △ direction), in good agreement with an experimental value of 0.27 me, explaining its high electrical conductivity. The hybridization between the Cd 5s and the In 5s states yields complex many-body effects in the conduction bands: a hybridization gap in the conduction bands and a band-gap narrowing which cancels the further Burstein-Moss shift for higher In doping.
AB - We investigate InxCd1-xO materials, where x = 0.0, 0.031, 0.063 and 0.125, to understand their high electrical conductivity and optical transparency windows, using the full-potential linearized augmented plane wave (FLAPW) method. In addition, we employ the screened exchange LDA (sX-LDA) method to evaluate accurate band structures including band gap that is underestimated by the LDA calculations. The results show a dramatic Burstein-Moss shift of the absorption edge by the In doping, reflecting the small effective mass of the Cd 5s conduction band. The calculated direct band gaps, 2.36 eV for x = 0.0 and 3.17 eV for x = 0.063, show excellent agreement with experiment. The effective mass of the conduction band of CdO is calculated to be 0.24 me (in the △ direction), in good agreement with an experimental value of 0.27 me, explaining its high electrical conductivity. The hybridization between the Cd 5s and the In 5s states yields complex many-body effects in the conduction bands: a hybridization gap in the conduction bands and a band-gap narrowing which cancels the further Burstein-Moss shift for higher In doping.
KW - Band structure
KW - Optical properties
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UR - http://www.scopus.com/inward/citedby.url?scp=0037157409&partnerID=8YFLogxK
U2 - 10.1016/S0040-6090(02)00196-7
DO - 10.1016/S0040-6090(02)00196-7
M3 - Article
VL - 411
SP - 101
EP - 105
JO - Thin Solid Films
JF - Thin Solid Films
SN - 0040-6090
IS - 1
ER -