Abstract
This work figures out the importance of p-type conductive materials through first-principle calculations. It is shown that the co-doping mechanism can enhance the p-type conductivity of CuYO2. Substituting Boron at the Yttrium (BY) site, together with Oxygen at interstitial positions (Oi), introduces shallow acceptor levels just above the valence band maximum (VBM). From the thermodynamical calculations, the stability of defects was also confirmed in O-rich synthesis conditions. A detailed analysis of the electronic band structure shows that the VBM and CBM can be tuned by introducing suitable impurities. Likewise, the substitutional impurities Ge and In at Y sites (GaY and InY) are shown to have high electronic conductivity. We have demonstrated the possibility of ambipolar charge carriers in CuYO2 by co-doping.
Published Version
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