Origin of Oxygen Partial Pressure-Dependent Conductivity in SrTiO3
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arXiv
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| Format: | Preprint |
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2024
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| _version_ | 1866913058404696064 |
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| author | Cai, Zenghua Ma, Chunlan |
| author_facet | Cai, Zenghua Ma, Chunlan |
| contents | SrTiO3 (STO) displays a broad spectrum of physical properties, including superconductivity, ferroelectricity, and photoconductivity, making it a standout semiconductor material. Despite extensive researches, the oxygen partial pressure-dependent conductivity in STO has re-mained elusive. This study leverages first-principles calculations, and systematically investigates the intrinsic defect properties of STO. The results reveal that VO, VSr, and TiSr are the dominant intrinsic defects, influencing STO's conductivity under varying O chemical potentials (oxygen partial pressures). Under O-poor condition, VO is the predominant donor, while VSr is the main acceptor. As the oxygen pressure increases, TiSr emerges as a critical donor defect under O-rich condition, significantly affecting conductivity. Additionally, the study elucidates the abnormal phenomenon where VTi, typically an acceptor, exhibits donor-like behavior due to the formation of O-trimer. This work offers a comprehensive understanding of how intrinsic defects tune the Fermi level, thereby altering STO's conductivity from metallic to n-type, and eventually to p-type across different O chemical potentials. These insights resolve the long-standing issue of oxygen partial pressure-dependent conductivity and explain the observed metallic conductivity in oxygen-deficient STO. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2410_20946 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Origin of Oxygen Partial Pressure-Dependent Conductivity in SrTiO3 Cai, Zenghua Ma, Chunlan Materials Science Computational Physics SrTiO3 (STO) displays a broad spectrum of physical properties, including superconductivity, ferroelectricity, and photoconductivity, making it a standout semiconductor material. Despite extensive researches, the oxygen partial pressure-dependent conductivity in STO has re-mained elusive. This study leverages first-principles calculations, and systematically investigates the intrinsic defect properties of STO. The results reveal that VO, VSr, and TiSr are the dominant intrinsic defects, influencing STO's conductivity under varying O chemical potentials (oxygen partial pressures). Under O-poor condition, VO is the predominant donor, while VSr is the main acceptor. As the oxygen pressure increases, TiSr emerges as a critical donor defect under O-rich condition, significantly affecting conductivity. Additionally, the study elucidates the abnormal phenomenon where VTi, typically an acceptor, exhibits donor-like behavior due to the formation of O-trimer. This work offers a comprehensive understanding of how intrinsic defects tune the Fermi level, thereby altering STO's conductivity from metallic to n-type, and eventually to p-type across different O chemical potentials. These insights resolve the long-standing issue of oxygen partial pressure-dependent conductivity and explain the observed metallic conductivity in oxygen-deficient STO. |
| title | Origin of Oxygen Partial Pressure-Dependent Conductivity in SrTiO3 |
| topic | Materials Science Computational Physics |
| url | https://arxiv.org/abs/2410.20946 |