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| Main Authors: | , |
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| Format: | Preprint |
| Published: |
2025
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| Subjects: | |
| Online Access: | https://arxiv.org/abs/2506.11619 |
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| _version_ | 1866914199017357312 |
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| author | Vu, Thi Ngoc Huyen Kumagai, Yu |
| author_facet | Vu, Thi Ngoc Huyen Kumagai, Yu |
| contents | The development of $p$-type oxide semiconductors remains impeded
by the inherently low-lying valence-band maximum (VBM) dominated by O-2$p$ states.
A prevailing approach to mitigate this limitation is
to elevate the VBM by introducing cation states that hybridize with O-2$p$ orbitals
or lie energetically above the O-2$p$ level.
Nevertheless, the $p$-type oxides reported to date exhibit limited hole mobilities.
To expand the search space, it is essential to accurately understand the intrinsic difficulty
of introducing holes into O-2$p$-dominated bands.
Accordingly, we evaluated 845 oxides to identify those
in which holes can be doped into O-2$p$-dominated bands.
Our high-throughput screening revealed CaCdO$_2$ as the only promising exemplar,
in which the VBM is slightly hybridized with deep-lying Cd-3$d$ states.
Our screening suggests that hole doping into O-2$p$-dominated bands is extremely difficult
and thus reinforces the effectiveness of the traditional ``VBM-raising strategy.'' |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2506_11619 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Investigation of Hole Dopability in Oxygen $2p$-Dominated Bands Vu, Thi Ngoc Huyen Kumagai, Yu Materials Science The development of $p$-type oxide semiconductors remains impeded by the inherently low-lying valence-band maximum (VBM) dominated by O-2$p$ states. A prevailing approach to mitigate this limitation is to elevate the VBM by introducing cation states that hybridize with O-2$p$ orbitals or lie energetically above the O-2$p$ level. Nevertheless, the $p$-type oxides reported to date exhibit limited hole mobilities. To expand the search space, it is essential to accurately understand the intrinsic difficulty of introducing holes into O-2$p$-dominated bands. Accordingly, we evaluated 845 oxides to identify those in which holes can be doped into O-2$p$-dominated bands. Our high-throughput screening revealed CaCdO$_2$ as the only promising exemplar, in which the VBM is slightly hybridized with deep-lying Cd-3$d$ states. Our screening suggests that hole doping into O-2$p$-dominated bands is extremely difficult and thus reinforces the effectiveness of the traditional ``VBM-raising strategy.'' |
| title | Investigation of Hole Dopability in Oxygen $2p$-Dominated Bands |
| topic | Materials Science |
| url | https://arxiv.org/abs/2506.11619 |