A promising ZnO/Graphene van der Waals heterojunction as solar cell devices: A first-principles study
The electronic structure of two-dimensional (2D) materials in van der Waals heterojunctions also appears extensive theoretical research, we use DFT-D2 theory to calculate the energy band, density of states, formation energy, work function, charge density difference, optical properties, and our theor...
| Main Authors: | , , , , , |
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| Format: | Article |
| Language: | English |
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Elsevier
2022-11-01
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| Series: | Energy Reports |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2352484721014554 |
| _version_ | 1797902071968563200 |
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| author | Aina Gong Yue Feng Chi Liu Jiaojiao Chen Zhenjia Wang Tao Shen |
| author_facet | Aina Gong Yue Feng Chi Liu Jiaojiao Chen Zhenjia Wang Tao Shen |
| author_sort | Aina Gong |
| collection | DOAJ |
| description | The electronic structure of two-dimensional (2D) materials in van der Waals heterojunctions also appears extensive theoretical research, we use DFT-D2 theory to calculate the energy band, density of states, formation energy, work function, charge density difference, optical properties, and our theoretical calculations show that there is no electrons and holes redistribution at the intrinsic ZnO composite graphene interface, ZnO vacancy defects and doping not only make electron–hole good separation, but also a significant increase in the UV absorption intensity and range. We analyze the effects of the electron–hole pair separation at the heterogeneous junction interface by combining the work function and the movement of the Dirac point. We found that when defected ZnO composite graphene, there is the maximum formation energy, the value is 5.4eV,the largest moving distance of the Fermi level, 0.73eV, and the maximum absorption strength and range of UV light. This 2D van der Waals heterojunction provides a promising prospect for electrons, photovoltaic, solar cell. |
| first_indexed | 2024-04-10T09:12:01Z |
| format | Article |
| id | doaj.art-498eaedb0ede403a828660d153e24b6c |
| institution | Directory Open Access Journal |
| issn | 2352-4847 |
| language | English |
| last_indexed | 2024-04-10T09:12:01Z |
| publishDate | 2022-11-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Energy Reports |
| spelling | doaj.art-498eaedb0ede403a828660d153e24b6c2023-02-21T05:09:47ZengElsevierEnergy Reports2352-48472022-11-018904910A promising ZnO/Graphene van der Waals heterojunction as solar cell devices: A first-principles studyAina Gong0Yue Feng1Chi Liu2Jiaojiao Chen3Zhenjia Wang4Tao Shen5Key Laboratory of Engineering Dielectrics and Its Application, Ministry of Education, Harbin University of Science and Technology, Harbin, 150080, China; Heilongjiang Province Key Laboratory of Laser Spectroscopy Technology and Application, Harbin University of Science and Technology, Harbin 150080, ChinaKey Laboratory of Engineering Dielectrics and Its Application, Ministry of Education, Harbin University of Science and Technology, Harbin, 150080, China; Key Laboratory of Intelligent Optical Sensing and Manipulation (Nanjing University), Ministry of Education. Nanjing, 210093, ChinaKey Laboratory of Engineering Dielectrics and Its Application, Ministry of Education, Harbin University of Science and Technology, Harbin, 150080, China; Heilongjiang Province Key Laboratory of Laser Spectroscopy Technology and Application, Harbin University of Science and Technology, Harbin 150080, ChinaKey Laboratory of Engineering Dielectrics and Its Application, Ministry of Education, Harbin University of Science and Technology, Harbin, 150080, China; Heilongjiang Province Key Laboratory of Laser Spectroscopy Technology and Application, Harbin University of Science and Technology, Harbin 150080, ChinaKey Laboratory of Engineering Dielectrics and Its Application, Ministry of Education, Harbin University of Science and Technology, Harbin, 150080, China; Heilongjiang Province Key Laboratory of Laser Spectroscopy Technology and Application, Harbin University of Science and Technology, Harbin 150080, ChinaKey Laboratory of Engineering Dielectrics and Its Application, Ministry of Education, Harbin University of Science and Technology, Harbin, 150080, China; Heilongjiang Province Key Laboratory of Laser Spectroscopy Technology and Application, Harbin University of Science and Technology, Harbin 150080, China; Key Laboratory of Intelligent Optical Sensing and Manipulation (Nanjing University), Ministry of Education. Nanjing, 210093, China; Corresponding author at: Key Laboratory of Engineering Dielectrics and Its Application, Ministry of Education, Harbin University of Science and Technology, Harbin, 150080, China.The electronic structure of two-dimensional (2D) materials in van der Waals heterojunctions also appears extensive theoretical research, we use DFT-D2 theory to calculate the energy band, density of states, formation energy, work function, charge density difference, optical properties, and our theoretical calculations show that there is no electrons and holes redistribution at the intrinsic ZnO composite graphene interface, ZnO vacancy defects and doping not only make electron–hole good separation, but also a significant increase in the UV absorption intensity and range. We analyze the effects of the electron–hole pair separation at the heterogeneous junction interface by combining the work function and the movement of the Dirac point. We found that when defected ZnO composite graphene, there is the maximum formation energy, the value is 5.4eV,the largest moving distance of the Fermi level, 0.73eV, and the maximum absorption strength and range of UV light. This 2D van der Waals heterojunction provides a promising prospect for electrons, photovoltaic, solar cell.http://www.sciencedirect.com/science/article/pii/S2352484721014554HeterojunctionCharge density differenceFormation energyElectronic propertyOptical propertySolar cell |
| spellingShingle | Aina Gong Yue Feng Chi Liu Jiaojiao Chen Zhenjia Wang Tao Shen A promising ZnO/Graphene van der Waals heterojunction as solar cell devices: A first-principles study Energy Reports Heterojunction Charge density difference Formation energy Electronic property Optical property Solar cell |
| title | A promising ZnO/Graphene van der Waals heterojunction as solar cell devices: A first-principles study |
| title_full | A promising ZnO/Graphene van der Waals heterojunction as solar cell devices: A first-principles study |
| title_fullStr | A promising ZnO/Graphene van der Waals heterojunction as solar cell devices: A first-principles study |
| title_full_unstemmed | A promising ZnO/Graphene van der Waals heterojunction as solar cell devices: A first-principles study |
| title_short | A promising ZnO/Graphene van der Waals heterojunction as solar cell devices: A first-principles study |
| title_sort | promising zno graphene van der waals heterojunction as solar cell devices a first principles study |
| topic | Heterojunction Charge density difference Formation energy Electronic property Optical property Solar cell |
| url | http://www.sciencedirect.com/science/article/pii/S2352484721014554 |
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