Native defects and their complexes in spinel LiGa5O8: the puzzle of p-type doping
arxiv(2024)
摘要
Recently, LiGa_5O_8 was identified as a cubic spinel type
ultra-wide-band-gap semiconductor with a gap of about 5.36 eV and reported to
be unintentionally p-type. Here we present first-principles calculations of the
native defects and various of their complexes to try to explain the occurrence
of p-type doping. Although we find Li-vacancies to be somewhat shallower
acceptors than in LiGaO_2, and becoming slightly shallower in complexes with
donors such as V_ O and Ga_ Li antisites, these V_ Li
based defects are not sufficiently shallow to explain p-type doping. The
dominant defects are donors and in equilibrium the Fermi level would be
determined by compensation between donors and acceptors, and pinned deep in the
gap.
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