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, A. J. Freeman, T. J. Marks

*Corresponding author for this work

Research output: Contribution to journalConference articlepeer-review

48 Scopus citations

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 (US)
Pages (from-to)101-105
Number of pages5
JournalThin Solid Films
Volume411
Issue number1
DOIs
StatePublished - May 22 2002
EventTOEO-2 - Tokyo, Japan
Duration: Nov 8 2001Nov 9 2001

Keywords

  • Band structure
  • Optical properties

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Surfaces and Interfaces
  • Surfaces, Coatings and Films
  • Metals and Alloys
  • Materials Chemistry

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