Native defects and their complexes in spinel LiGa5O8: the puzzle of p-type doping
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| Format: | Preprint |
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2024
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| _version_ | 1866909110885154816 |
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| author | Dabsamut, Klichchupong Takahashi, Kaito Lambrecht, Walter R. L. |
| author_facet | Dabsamut, Klichchupong Takahashi, Kaito Lambrecht, Walter R. L. |
| contents | Recently, LiGa$_5$O$_8$ 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$_{\rm O}$ and Ga$_{\rm Li}$ antisites, these $V_{\rm Li}$ 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. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2402_11162 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Native defects and their complexes in spinel LiGa5O8: the puzzle of p-type doping Dabsamut, Klichchupong Takahashi, Kaito Lambrecht, Walter R. L. Materials Science Recently, LiGa$_5$O$_8$ 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$_{\rm O}$ and Ga$_{\rm Li}$ antisites, these $V_{\rm Li}$ 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. |
| title | Native defects and their complexes in spinel LiGa5O8: the puzzle of p-type doping |
| topic | Materials Science |
| url | https://arxiv.org/abs/2402.11162 |