The electronic and optical properties of InSe/ZnO van der Waals heterojunction:First principles study
The efficient, simple and low-cost photocatalysts has become a hot topic in the field of photocatalysis, ZnO has attracted the attention of researchers due to its high photocatalytic efficiency. Although, the broad band gap of around 3.4 eV in ZnO greatly limits its optical absorption efficiency. Ba...
| Main Authors: | , , , , , , |
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| Format: | Article |
| Language: | English |
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Elsevier
2024-01-01
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| Series: | Results in Physics |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2211379723010525 |
| _version_ | 1797350905889161216 |
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| author | Jun Mao Chengbing Chen Pan Long Shaohua Liu Jianrong Xiao Xueqiong Dai Zhiyong Wang |
| author_facet | Jun Mao Chengbing Chen Pan Long Shaohua Liu Jianrong Xiao Xueqiong Dai Zhiyong Wang |
| author_sort | Jun Mao |
| collection | DOAJ |
| description | The efficient, simple and low-cost photocatalysts has become a hot topic in the field of photocatalysis, ZnO has attracted the attention of researchers due to its high photocatalytic efficiency. Although, the broad band gap of around 3.4 eV in ZnO greatly limits its optical absorption efficiency. Based on this, two types of InSe/ZnO heterojunction models with different configurations are constructed, their electronic and optical properties are studied through first principles calculations. The results indicate that the II InSe/ZnO heterojunction has a band gap of 1.84 eV, which compensates for the shortcomings of ZnO monolayer broad band gap absorption of visible light and the difficulty of InSe monolayer in participating in water splitting oxidation reactions. The construction of heterojunctions using InSe and ZnO significantly improves the light absorption efficiency, especially in the visible spectral region, compared to ZnO monolayers, accelerating the generation and migration efficiency of photo generated electrons, thereby improving the catalytic efficiency of ZnO. |
| first_indexed | 2024-03-08T12:52:48Z |
| format | Article |
| id | doaj.art-d6cbdab94de04feaa74bf92363296ef9 |
| institution | Directory Open Access Journal |
| issn | 2211-3797 |
| language | English |
| last_indexed | 2024-03-08T12:52:48Z |
| publishDate | 2024-01-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Results in Physics |
| spelling | doaj.art-d6cbdab94de04feaa74bf92363296ef92024-01-20T04:45:09ZengElsevierResults in Physics2211-37972024-01-0156107259The electronic and optical properties of InSe/ZnO van der Waals heterojunction:First principles studyJun Mao0Chengbing Chen1Pan Long2Shaohua Liu3Jianrong Xiao4Xueqiong Dai5Zhiyong Wang6College of Science, Guilin University of Technology, Guilin, 541008, ChinaCollege of Science, Guilin University of Technology, Guilin, 541008, ChinaCollege of Science, Guilin University of Technology, Guilin, 541008, ChinaCollege of Science, Guilin University of Technology, Guilin, 541008, ChinaCollege of Science, Guilin University of Technology, Guilin, 541008, China; Key Laboratory of Low-dimensional Structural Physics and Application, Education Department of Guangxi Zhuang Autonomous Region, ChinaCollege of Science, Guilin University of Technology, Guilin, 541008, ChinaCollege of Science, Guilin University of Technology, Guilin, 541008, China; Key Laboratory of Low-dimensional Structural Physics and Application, Education Department of Guangxi Zhuang Autonomous Region, China; Corresponding author at: College of Science, Guilin University of Technology, Guilin, 541008, China.The efficient, simple and low-cost photocatalysts has become a hot topic in the field of photocatalysis, ZnO has attracted the attention of researchers due to its high photocatalytic efficiency. Although, the broad band gap of around 3.4 eV in ZnO greatly limits its optical absorption efficiency. Based on this, two types of InSe/ZnO heterojunction models with different configurations are constructed, their electronic and optical properties are studied through first principles calculations. The results indicate that the II InSe/ZnO heterojunction has a band gap of 1.84 eV, which compensates for the shortcomings of ZnO monolayer broad band gap absorption of visible light and the difficulty of InSe monolayer in participating in water splitting oxidation reactions. The construction of heterojunctions using InSe and ZnO significantly improves the light absorption efficiency, especially in the visible spectral region, compared to ZnO monolayers, accelerating the generation and migration efficiency of photo generated electrons, thereby improving the catalytic efficiency of ZnO.http://www.sciencedirect.com/science/article/pii/S2211379723010525First principles calculationOptical propertiesInSe/ZnO heterojunctionPhotocatalyst |
| spellingShingle | Jun Mao Chengbing Chen Pan Long Shaohua Liu Jianrong Xiao Xueqiong Dai Zhiyong Wang The electronic and optical properties of InSe/ZnO van der Waals heterojunction:First principles study Results in Physics First principles calculation Optical properties InSe/ZnO heterojunction Photocatalyst |
| title | The electronic and optical properties of InSe/ZnO van der Waals heterojunction:First principles study |
| title_full | The electronic and optical properties of InSe/ZnO van der Waals heterojunction:First principles study |
| title_fullStr | The electronic and optical properties of InSe/ZnO van der Waals heterojunction:First principles study |
| title_full_unstemmed | The electronic and optical properties of InSe/ZnO van der Waals heterojunction:First principles study |
| title_short | The electronic and optical properties of InSe/ZnO van der Waals heterojunction:First principles study |
| title_sort | electronic and optical properties of inse zno van der waals heterojunction first principles study |
| topic | First principles calculation Optical properties InSe/ZnO heterojunction Photocatalyst |
| url | http://www.sciencedirect.com/science/article/pii/S2211379723010525 |
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