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Electronic structures of the p-type Transparent Conducting Oxides (TCO):
CuAlO2 and SrCu2O2 are calculated using the Tight Binding Linearized
Muffin Tin Orbital within the Atomic Sphere Approximation method
(TB-LMTO-ASA). The band structures indicate two gaps for CuAlO2 (an
indirect one with DeltaE approximate to 0.45 eV and a direct one with
DeltaE approximate to 1.25 eV) and one direct gap for SrCu2O2 (with
DeltaE approximate to 2 eV). In both oxides the Cu states are dominant
at the top of the valence band, close to the Fermi level and the
existence of weak Cu-Cu bonding interactions is revealed through the
Integrated Crystal Orbital Hamiltonian Population (ICOHP). The presence
of such interactions suggests that for the hole doped oxides the
conduction may result from the direct overlapping of the orbitals of the
Cu atoms within the Cu+ networks. (C) 2003 Editions scientitiques et
medicales Elsevier SAS. All rights reserved.
