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| Autores principales: | , , , , , |
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| Formato: | Preprint |
| Publicado: |
2025
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| Materias: | |
| Acceso en línea: | https://arxiv.org/abs/2509.00756 |
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| _version_ | 1866916927797985280 |
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| author | Zhang, Xixiang Yu, Xinmei Ma, Liang Ge, Yanfeng Liu, Yong Wan, Wenhui |
| author_facet | Zhang, Xixiang Yu, Xinmei Ma, Liang Ge, Yanfeng Liu, Yong Wan, Wenhui |
| contents | Although two-dimensional (2D) oxide semiconductors exhibit remarkable oxidation resistance compared to conventional 2D materials, the microscopic physical processes that govern this behavior at the atomic scale remains elusive. Using first-principles calculations, we investigated the defect formation and oxidation dynamics of the GeO${_2}$ monolayer (ML). The investigations reveal that the intrinsic GeO${_2}$ ML is resistant to oxidation due to strong electrostatic repulsion between surface oxygen ions and approaching O$_2$ molecules, effectively suppressing chemisorption. In contrast, defective GeO$_2$ ML with surface O vacancies shows vulnerability to oxidation with the O$_2$ molecule occupying the vacancy through a low-energy activation energy ($E_a$) of 0.375 eV. Remarkably, the subsequent O$_2$ dissociation into atomic species faces a higher activation barrier ($E_a$ = 1.604 eV), suggesting self-limiting oxidation behavior. Electronic structure analysis demonstrates that oxidation primarily modifies the valence bands of defective GeO${_2}$ MLs through oxygen incorporation, while the conduction bands and electron effective mass recover to pristine-like characteristics. We further proved that the high O$_2$ pressure hinders the formation of the O vacancy, while high temperature increases the oxidation rate in GeO$_2$ ML. These atomic-level insights not only advance our understanding of oxidation resistance in 2D oxides but also provide guidelines for developing stable GeO${_2}$-based nanoelectronic devices. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2509_00756 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | First principles study on the oxidation resistance of two-dimensional intrinsic and defective GeO2 Zhang, Xixiang Yu, Xinmei Ma, Liang Ge, Yanfeng Liu, Yong Wan, Wenhui Materials Science Although two-dimensional (2D) oxide semiconductors exhibit remarkable oxidation resistance compared to conventional 2D materials, the microscopic physical processes that govern this behavior at the atomic scale remains elusive. Using first-principles calculations, we investigated the defect formation and oxidation dynamics of the GeO${_2}$ monolayer (ML). The investigations reveal that the intrinsic GeO${_2}$ ML is resistant to oxidation due to strong electrostatic repulsion between surface oxygen ions and approaching O$_2$ molecules, effectively suppressing chemisorption. In contrast, defective GeO$_2$ ML with surface O vacancies shows vulnerability to oxidation with the O$_2$ molecule occupying the vacancy through a low-energy activation energy ($E_a$) of 0.375 eV. Remarkably, the subsequent O$_2$ dissociation into atomic species faces a higher activation barrier ($E_a$ = 1.604 eV), suggesting self-limiting oxidation behavior. Electronic structure analysis demonstrates that oxidation primarily modifies the valence bands of defective GeO${_2}$ MLs through oxygen incorporation, while the conduction bands and electron effective mass recover to pristine-like characteristics. We further proved that the high O$_2$ pressure hinders the formation of the O vacancy, while high temperature increases the oxidation rate in GeO$_2$ ML. These atomic-level insights not only advance our understanding of oxidation resistance in 2D oxides but also provide guidelines for developing stable GeO${_2}$-based nanoelectronic devices. |
| title | First principles study on the oxidation resistance of two-dimensional intrinsic and defective GeO2 |
| topic | Materials Science |
| url | https://arxiv.org/abs/2509.00756 |