Photoemission spectra and effective masses of n- and p-type oxide semiconductors from first principles: ZnO, CdO, SnO2, MnO, and NiO


  • Claudia Rödl,

    Corresponding author
    1. Laboratoire des Solides Irradiés, École Polytechnique, CEA-DSM, CNRS, Palaiseau cedex, France
    2. European Theoretical Spectroscopy Facility (ETSF), Louvain-la-Neuve, Belgium
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  • André Schleife

    1. European Theoretical Spectroscopy Facility (ETSF), Louvain-la-Neuve, Belgium
    2. Condensed Matter and Materials Division, Lawrence Livermore National Laboratory, Livermore, California, USA
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While there is a persistent interest in oxides, e.g., for semiconductor technology or optoelectronics, it seems to be difficult to achieve n-type and p-type doping for one and the same material. At the same time, it is important to understand the electronic structure for both types of doping individually. In this work, we use modern electronic-structure calculations to compute the density of states as well as effective electron and hole masses for n-type (ZnO, CdO, SnO2) and p-type (MnO, NiO) oxide materials. We establish our ab initio electronic structures by comparison to photoemission experiments at various incident photon energies. Taking into account the photoionization cross-sections, we are able to analyze the contributions of different atomic states and to verify the results by comparison to measured data. Based on these electronic structures, we calculate free-electron and free-hole masses as well as their dependence on the concentration of free carriers in the system. For SnO2, we compare with experimental results from another article (see M. Feneberg et al., Phys. Status Solidi A, DOI 10.1002/pssa.201330147 (2013) [1]) in this special issue.