First-principles calculations for understanding high conductivity and optical transparency in InxCd1-xO films

R. Asahi, A. Wang, J. R. Babcock, N. L. Edleman, A. W. Metz, M. A. Lane, V. P. Dravid, C. R. Kannewurf, Arthur J Freeman, Tobin J Marks

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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 languageEnglish
Pages (from-to)101-105
Number of pages5
JournalThin Solid Films
Volume411
Issue number1
DOIs
Publication statusPublished - 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

Asahi, R., Wang, A., Babcock, J. R., Edleman, N. L., Metz, A. W., Lane, M. A., Dravid, V. P., Kannewurf, C. R., Freeman, A. J., & Marks, T. J. (2002). First-principles calculations for understanding high conductivity and optical transparency in InxCd1-xO films. Thin Solid Films, 411(1), 101-105. https://doi.org/10.1016/S0040-6090(02)00196-7