SrTiO3 (STO) displays a broad spectrum of physical properties, including superconductivity, ferroelectricity, and photoconductivity, making it a standout semiconductor material. Despite extensive research, the oxygen partial pressure-dependent conductivity in STO has remained 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 conditions, significantly affecting the 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.
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Origin of oxygen partial pressure-dependent conductivity in SrTiO3
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13 January 2025
Research Article|
January 15 2025
Origin of oxygen partial pressure-dependent conductivity in SrTiO3
Zenghua Cai
;
Zenghua Cai
a)
(Conceptualization, Formal analysis, Funding acquisition, Investigation, Writing – original draft, Writing – review & editing)
1
Key Laboratory of Intelligent Optoelectronic Devices and Chips of Jiangsu Higher Education Institutions, School of Physical Science and Technology, Suzhou University of Science and Technology
, Suzhou 215009, China
2
Advanced Technology Research Institute of Taihu Photon Center, School of Physical Science and Technology, Suzhou University of Science and Technology
, Suzhou 215009, China
a)Author to whom correspondence should be addressed: [email protected]
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Chunlan Ma
Chunlan Ma
(Software, Writing – original draft, Writing – review & editing)
1
Key Laboratory of Intelligent Optoelectronic Devices and Chips of Jiangsu Higher Education Institutions, School of Physical Science and Technology, Suzhou University of Science and Technology
, Suzhou 215009, China
2
Advanced Technology Research Institute of Taihu Photon Center, School of Physical Science and Technology, Suzhou University of Science and Technology
, Suzhou 215009, China
Search for other works by this author on:
a)Author to whom correspondence should be addressed: [email protected]
Appl. Phys. Lett. 126, 022110 (2025)
Article history
Received:
October 29 2024
Accepted:
January 06 2025
Citation
Zenghua Cai, Chunlan Ma; Origin of oxygen partial pressure-dependent conductivity in SrTiO3. Appl. Phys. Lett. 13 January 2025; 126 (2): 022110. https://doi.org/10.1063/5.0245820
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