Origin of oxygen partial pressure-dependent conductivity in SrTiO3

IF 3.5 2区 物理与天体物理 Q2 PHYSICS, APPLIED Applied Physics Letters Pub Date : 2025-01-15 DOI:10.1063/5.0245820
Zenghua Cai, Chunlan Ma
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Abstract

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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氧化钛酸锶中氧分压相关电导率的起源
SrTiO3(STO)具有广泛的物理性质,包括超导性、铁电性和光导性,是一种杰出的半导体材料。尽管进行了广泛的研究,但 STO 中与氧分压有关的导电性仍然难以捉摸。本研究利用第一原理计算,系统地研究了 STO 的内在缺陷特性。结果发现,VO、VSr 和 TiSr 是主要的固有缺陷,它们在不同的氧化学势(氧分压)下影响着 STO 的导电性。在贫氧条件下,VO 是主要的供体,而 VSr 则是主要的受体。随着氧压的增加,在富氧条件下,TiSr 成为关键的供体缺陷,对导电性产生了重大影响。此外,研究还阐明了一种异常现象,即通常作为受体的 VTi 因形成 O-三聚体而表现出类似于供体的行为。这项工作让人们全面了解了内在缺陷如何调整费米级,从而改变 STO 的导电性,使其在不同的 O 化学势下从金属型变为 n 型,并最终变为 p 型。这些见解解决了氧分压依赖导电性这一长期存在的问题,并解释了在缺氧的 STO 中观察到的金属导电性。
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来源期刊
Applied Physics Letters
Applied Physics Letters 物理-物理:应用
CiteScore
6.40
自引率
10.00%
发文量
1821
审稿时长
1.6 months
期刊介绍: Applied Physics Letters (APL) features concise, up-to-date reports on significant new findings in applied physics. Emphasizing rapid dissemination of key data and new physical insights, APL offers prompt publication of new experimental and theoretical papers reporting applications of physics phenomena to all branches of science, engineering, and modern technology. In addition to regular articles, the journal also publishes invited Fast Track, Perspectives, and in-depth Editorials which report on cutting-edge areas in applied physics. APL Perspectives are forward-looking invited letters which highlight recent developments or discoveries. Emphasis is placed on very recent developments, potentially disruptive technologies, open questions and possible solutions. They also include a mini-roadmap detailing where the community should direct efforts in order for the phenomena to be viable for application and the challenges associated with meeting that performance threshold. Perspectives are characterized by personal viewpoints and opinions of recognized experts in the field. Fast Track articles are invited original research articles that report results that are particularly novel and important or provide a significant advancement in an emerging field. Because of the urgency and scientific importance of the work, the peer review process is accelerated. If, during the review process, it becomes apparent that the paper does not meet the Fast Track criterion, it is returned to a normal track.
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