Stabilizing p-type conductivity in CuYO2 by co-doping: A first-principles study

• Published in: Materials chemistry and physics Vol. 285; p. 126101
• Main Authors: Premkumar, T., Vidya, R., Fjellvåg, Helmer
• Format: Journal Article
• Language: English
• Published: Lausanne Elsevier B.V 01.06.2022; Elsevier BV
• Subjects: Charged defects; Cuprous delafossite; Current carriers; Density functional theory; Doping; First principles; Mathematical analysis; p-type conductivity; Substitutional impurities; Thermodynamical stability; Valence band; Yttrium; Charged defects; Density functional theory; Thermodynamical stability; p-type conductivity; Cuprous delafossite
• ISSN: 0254-0584; 1879-3312
• DOI: 10.1016/j.matchemphys.2022.126101

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. •Chemical potential based stability diagram for CuYO2.•Oxygen interstitial is shown to stabilize the defect complexes.•p-type conductivity is enhanced by co-doping of BY together with Oi.•Mapping the inter band transitions with the peaks in the optical spectra.