Chemical bonding in copper-based transparent conducting oxides: CuMO2 (M = In, Ga, Sc).

نویسندگان

  • K G Godinho
  • B J Morgan
  • J P Allen
  • D O Scanlon
  • G W Watson
چکیده

The geometry and electronic structure of copper-based p-type delafossite transparent conducting oxides, CuMO(2) (M = In, Ga, Sc), are studied using the generalized gradient approximation (GGA) corrected for on-site Coulomb interactions (GGA + U). The bonding and valence band compositions of these materials are investigated, and the origins of changes in the valence band features between group 3 and group 13 cations are discussed. Analysis of the effective masses at the valence and conduction band edge explains the experimentally reported conductivity trends.

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عنوان ژورنال:
  • Journal of physics. Condensed matter : an Institute of Physics journal

دوره 23 33  شماره 

صفحات  -

تاریخ انتشار 2011