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

Research output: Contribution to journalConference articlepeer-review

48 Citations (Scopus)

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
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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