Polar discontinuities and interfacial electronic properties of Bi$_2$O$_2$Se on SrTiO$_3$
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arXiv
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| Format: | Preprint |
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2023
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| _version_ | 1866912157071835136 |
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| author | Zhu, Ziye Qi, Jingshan Zheng, Xiaorui Lin, Xiao Li, Wenbin |
| author_facet | Zhu, Ziye Qi, Jingshan Zheng, Xiaorui Lin, Xiao Li, Wenbin |
| contents | The layered oxychalcogenide semiconductor Bi$_2$O$_2$Se (BOS) hosts a multitude of unusual properties including high electron mobility. Owing to similar crystal symmetry and lattice constants, the perovskite oxide SrTiO$_3$ (STO) has been demonstrated to be an excellent substrate for wafer-scale growth of atomically thin BOS films. However, the structural and electronic properties of the BOS/STO interface remain poorly understood. Here, through first-principles study, we reveal that polar discontinuities and interfacial contact configurations have a strong impact on the electronic properties of ideal BOS/STO interfaces. The lowest-energy [Bi-TiO$_2$] contact type, which features the contact between a Bi$_2$O$_2$ layer of BOS with the TiO$_2$-terminated surface of STO, incurs significant interfacial charge transfer from BOS to STO, producing a BOS/STO-mixed, $n$-type metallic state at the interface. By contrast, the [Se-SrO] contact type, which is the most stable contact configuration between BOS and SrO-terminated STO substrate, has a much smaller interfacial charge transfer from STO to BOS and exhibits $p$-type electronic structure with much weaker interfacial hybridization between BOS and STO. These results indicate that BOS grown on TiO$_2$-terminated STO substrates could be a fruitful system for exploring emergent phenomena at the interface between an oxychalcogenide and an oxide, whereas BOS grown on SrO-terminated substrates may be more advantageous for preserving the excellent intrinsic transport properties of BOS. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2308_06486 |
| institution | arXiv |
| publishDate | 2023 |
| record_format | arxiv |
| spellingShingle | Polar discontinuities and interfacial electronic properties of Bi$_2$O$_2$Se on SrTiO$_3$ Zhu, Ziye Qi, Jingshan Zheng, Xiaorui Lin, Xiao Li, Wenbin Materials Science Mesoscale and Nanoscale Physics The layered oxychalcogenide semiconductor Bi$_2$O$_2$Se (BOS) hosts a multitude of unusual properties including high electron mobility. Owing to similar crystal symmetry and lattice constants, the perovskite oxide SrTiO$_3$ (STO) has been demonstrated to be an excellent substrate for wafer-scale growth of atomically thin BOS films. However, the structural and electronic properties of the BOS/STO interface remain poorly understood. Here, through first-principles study, we reveal that polar discontinuities and interfacial contact configurations have a strong impact on the electronic properties of ideal BOS/STO interfaces. The lowest-energy [Bi-TiO$_2$] contact type, which features the contact between a Bi$_2$O$_2$ layer of BOS with the TiO$_2$-terminated surface of STO, incurs significant interfacial charge transfer from BOS to STO, producing a BOS/STO-mixed, $n$-type metallic state at the interface. By contrast, the [Se-SrO] contact type, which is the most stable contact configuration between BOS and SrO-terminated STO substrate, has a much smaller interfacial charge transfer from STO to BOS and exhibits $p$-type electronic structure with much weaker interfacial hybridization between BOS and STO. These results indicate that BOS grown on TiO$_2$-terminated STO substrates could be a fruitful system for exploring emergent phenomena at the interface between an oxychalcogenide and an oxide, whereas BOS grown on SrO-terminated substrates may be more advantageous for preserving the excellent intrinsic transport properties of BOS. |
| title | Polar discontinuities and interfacial electronic properties of Bi$_2$O$_2$Se on SrTiO$_3$ |
| topic | Materials Science Mesoscale and Nanoscale Physics |
| url | https://arxiv.org/abs/2308.06486 |