Defect complex binding energies

Table 4.3 Calculated defect complex binding energies, Eh, and acceptor transition energy levels (all in eV) in ZnO resulting from codoping acceptors (N or Vzn) with donor (Fq) or isovalent (Mg, Be) atoms.

On a single crystal MgO(lOO) surface with a low concentration of defects CO exhibits only one desorption peak at 57 K which corresponds to CO weakly bound to terrace sites (Eb = 0.14 eV) [56]. On a defective MgO(100) surface CO interacts preferentially with defect sites, the low-coordinated Mg cations at steps and kinks [70,53] and gives rise to a feature in the TDS spectrum at 150 K. In the presence of deposited Pd atoms, a weak shoulder appears at around 260 K due to the desorption of CO from the deposited Pd atoms. The corresponding binding energy is about 0.7 eV. The supported Pd-CO complexes exhibit a CO (Oe of 2055 cm, red-shifted with respect to gas-phase CO by 88 cm. ... 

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