The Possibility of Layered Non-Van Der Waals Boron Group Oxides: A First-Principles Perspective
Two-dimensional (2D) metal oxides have broad prospective applications in the fields of catalysis, electronic devices, sensors, and detectors. However, non-van der Waals 2D metal oxides have rarely been studied because they are hard to peel off or synthesize. In this work, taking alumina (Al<sub&g...
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MDPI AG
2023-08-01
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| Online Access: | https://www.mdpi.com/2073-4352/13/9/1298 |
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| author | Yu Zhou Jun Zhu Dongyu Cai Yingchun Cheng |
| author_facet | Yu Zhou Jun Zhu Dongyu Cai Yingchun Cheng |
| author_sort | Yu Zhou |
| collection | DOAJ |
| description | Two-dimensional (2D) metal oxides have broad prospective applications in the fields of catalysis, electronic devices, sensors, and detectors. However, non-van der Waals 2D metal oxides have rarely been studied because they are hard to peel off or synthesize. In this work, taking alumina (Al<sub>2</sub>O<sub>3</sub>) as a typical representative of 2D boron group oxides, the structural stability and electrical properties of 2D Al<sub>2</sub>O<sub>3</sub> are investigated through first-principles calculations. The thinnest Al<sub>2</sub>O<sub>3</sub> structure is a bilayer, and the band gap of Al<sub>2</sub>O<sub>3</sub> is found to decrease with decreasing layer thickness because of the giant surface reconstruction. The band gap of bilayer X<sub>2</sub>O<sub>3</sub> (X = Al, Ga, and In) decreases with increasing atomic radius. Our findings provide theoretical support for the preparation of non-van der Waals 2D boron group oxide semiconductors. |
| first_indexed | 2024-03-10T22:53:48Z |
| format | Article |
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| language | English |
| last_indexed | 2024-03-10T22:53:48Z |
| publishDate | 2023-08-01 |
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| spelling | doaj.art-0448643dc3694909b994d805d2e89f962023-11-19T10:08:47ZengMDPI AGCrystals2073-43522023-08-01139129810.3390/cryst13091298The Possibility of Layered Non-Van Der Waals Boron Group Oxides: A First-Principles PerspectiveYu Zhou0Jun Zhu1Dongyu Cai2Yingchun Cheng3Key Laboratory of Flexible Electronics & Institute of Advanced Materials, Jiangsu National Synergetic Innovation Center for Advanced Materials, Nanjing Tech University, 30 South Puzhu Road, Nanjing 211816, ChinaCollege of Physics Science and Technology, Yangzhou University, Yangzhou 225002, ChinaKey Laboratory of Flexible Electronics & Institute of Advanced Materials, Jiangsu National Synergetic Innovation Center for Advanced Materials, Nanjing Tech University, 30 South Puzhu Road, Nanjing 211816, ChinaKey Laboratory of Flexible Electronics & Institute of Advanced Materials, Jiangsu National Synergetic Innovation Center for Advanced Materials, Nanjing Tech University, 30 South Puzhu Road, Nanjing 211816, ChinaTwo-dimensional (2D) metal oxides have broad prospective applications in the fields of catalysis, electronic devices, sensors, and detectors. However, non-van der Waals 2D metal oxides have rarely been studied because they are hard to peel off or synthesize. In this work, taking alumina (Al<sub>2</sub>O<sub>3</sub>) as a typical representative of 2D boron group oxides, the structural stability and electrical properties of 2D Al<sub>2</sub>O<sub>3</sub> are investigated through first-principles calculations. The thinnest Al<sub>2</sub>O<sub>3</sub> structure is a bilayer, and the band gap of Al<sub>2</sub>O<sub>3</sub> is found to decrease with decreasing layer thickness because of the giant surface reconstruction. The band gap of bilayer X<sub>2</sub>O<sub>3</sub> (X = Al, Ga, and In) decreases with increasing atomic radius. Our findings provide theoretical support for the preparation of non-van der Waals 2D boron group oxide semiconductors.https://www.mdpi.com/2073-4352/13/9/1298boron group oxidesnon-van der Waals materialfirst-principles calculation |
| spellingShingle | Yu Zhou Jun Zhu Dongyu Cai Yingchun Cheng The Possibility of Layered Non-Van Der Waals Boron Group Oxides: A First-Principles Perspective Crystals boron group oxides non-van der Waals material first-principles calculation |
| title | The Possibility of Layered Non-Van Der Waals Boron Group Oxides: A First-Principles Perspective |
| title_full | The Possibility of Layered Non-Van Der Waals Boron Group Oxides: A First-Principles Perspective |
| title_fullStr | The Possibility of Layered Non-Van Der Waals Boron Group Oxides: A First-Principles Perspective |
| title_full_unstemmed | The Possibility of Layered Non-Van Der Waals Boron Group Oxides: A First-Principles Perspective |
| title_short | The Possibility of Layered Non-Van Der Waals Boron Group Oxides: A First-Principles Perspective |
| title_sort | possibility of layered non van der waals boron group oxides a first principles perspective |
| topic | boron group oxides non-van der Waals material first-principles calculation |
| url | https://www.mdpi.com/2073-4352/13/9/1298 |
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