Investigations on Structural, Electronic and Optical Properties of MoS<sub>2</sub>/CDs Heterostructure via First-Principles Study
Much effort has been made for MoS<sub>2</sub>/CDs heterostructure application in the field of photocatalysts. However, the impacts of functional groups of CDs on the properties of the heterostructure are ambiguous. Here, the impacts of hydroxyl, carbonyl, and carboxyl groups of CDs on th...
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| Format: | Article |
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MDPI AG
2022-04-01
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| Series: | Catalysts |
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| Online Access: | https://www.mdpi.com/2073-4344/12/5/456 |
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| author | Xianglu Yin Aijun Teng Zhi Chang Peng Yuan Dongbin Zhang Jiyang Yu |
| author_facet | Xianglu Yin Aijun Teng Zhi Chang Peng Yuan Dongbin Zhang Jiyang Yu |
| author_sort | Xianglu Yin |
| collection | DOAJ |
| description | Much effort has been made for MoS<sub>2</sub>/CDs heterostructure application in the field of photocatalysts. However, the impacts of functional groups of CDs on the properties of the heterostructure are ambiguous. Here, the impacts of hydroxyl, carbonyl, and carboxyl groups of CDs on the structural, electronic, and optical properties of MoS<sub>2</sub>/CDs’ heterostructure were investigated by conducting a first-principles study. The calculated energy band structure and band gap of monolayer MoS<sub>2</sub> were consistent with the experimental values. The band gap of MoS<sub>2</sub> was obviously decreased after the construction of MoS<sub>2</sub>/CDs and MoS<sub>2</sub>/CDs–hydroxyl/carboxyl, thus helping to improve the light adsorption range. However, the band gap of MoS<sub>2</sub>/CDs–carbonyl was slightly increased compared with that of monolayer MoS<sub>2</sub>. The CDs with functional groups can spontaneously bind on 2D-MoS<sub>2</sub> and form a stable MoS<sub>2</sub>/CDs heterostructure. It was confirmed that the MoS<sub>2</sub>/CDs’ heterostructure belongs to the typical type-II band alignment, which contributes to the separation of photogenerated charge and hole. Notably, the carbonyl and carboxyl groups on the CDs obviously reduced the optical absorption intensity of the MoS<sub>2</sub>/CDs in the ultraviolet region. The hydroxyl groups have little effect on optical absorption intensity. Thus, the CDs with more hydroxyl groups are beneficial to produce a higher photocatalytic performance. This paper reveals the impacts of surface functional groups and provides a promising approach for designing the MoS<sub>2</sub>/CDs’ heterostructure to enhance the photocatalytic properties. |
| first_indexed | 2024-03-10T03:11:56Z |
| format | Article |
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| institution | Directory Open Access Journal |
| issn | 2073-4344 |
| language | English |
| last_indexed | 2024-03-10T03:11:56Z |
| publishDate | 2022-04-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Catalysts |
| spelling | doaj.art-ca7eb2e9b00a43d0834cdb6ce4ff8ec92023-11-23T10:25:08ZengMDPI AGCatalysts2073-43442022-04-0112545610.3390/catal12050456Investigations on Structural, Electronic and Optical Properties of MoS<sub>2</sub>/CDs Heterostructure via First-Principles StudyXianglu Yin0Aijun Teng1Zhi Chang2Peng Yuan3Dongbin Zhang4Jiyang Yu5Ansteel Beijing Research Institute Co., Ltd., Beijing 102209, ChinaAnsteel Beijing Research Institute Co., Ltd., Beijing 102209, ChinaPangang Group Vanadium Titanium & Resources Co., Ltd., Panzhihua 617067, ChinaSchool of Chemical Engineering & Technology, Hebei University of Technology, Tianjin 300401, ChinaAnsteel Beijing Research Institute Co., Ltd., Beijing 102209, ChinaAnsteel Beijing Research Institute Co., Ltd., Beijing 102209, ChinaMuch effort has been made for MoS<sub>2</sub>/CDs heterostructure application in the field of photocatalysts. However, the impacts of functional groups of CDs on the properties of the heterostructure are ambiguous. Here, the impacts of hydroxyl, carbonyl, and carboxyl groups of CDs on the structural, electronic, and optical properties of MoS<sub>2</sub>/CDs’ heterostructure were investigated by conducting a first-principles study. The calculated energy band structure and band gap of monolayer MoS<sub>2</sub> were consistent with the experimental values. The band gap of MoS<sub>2</sub> was obviously decreased after the construction of MoS<sub>2</sub>/CDs and MoS<sub>2</sub>/CDs–hydroxyl/carboxyl, thus helping to improve the light adsorption range. However, the band gap of MoS<sub>2</sub>/CDs–carbonyl was slightly increased compared with that of monolayer MoS<sub>2</sub>. The CDs with functional groups can spontaneously bind on 2D-MoS<sub>2</sub> and form a stable MoS<sub>2</sub>/CDs heterostructure. It was confirmed that the MoS<sub>2</sub>/CDs’ heterostructure belongs to the typical type-II band alignment, which contributes to the separation of photogenerated charge and hole. Notably, the carbonyl and carboxyl groups on the CDs obviously reduced the optical absorption intensity of the MoS<sub>2</sub>/CDs in the ultraviolet region. The hydroxyl groups have little effect on optical absorption intensity. Thus, the CDs with more hydroxyl groups are beneficial to produce a higher photocatalytic performance. This paper reveals the impacts of surface functional groups and provides a promising approach for designing the MoS<sub>2</sub>/CDs’ heterostructure to enhance the photocatalytic properties.https://www.mdpi.com/2073-4344/12/5/456MoS<sub>2</sub>/CDs heterostructurefirst-principles studytype-II band alignmentphotocatalytic |
| spellingShingle | Xianglu Yin Aijun Teng Zhi Chang Peng Yuan Dongbin Zhang Jiyang Yu Investigations on Structural, Electronic and Optical Properties of MoS<sub>2</sub>/CDs Heterostructure via First-Principles Study Catalysts MoS<sub>2</sub>/CDs heterostructure first-principles study type-II band alignment photocatalytic |
| title | Investigations on Structural, Electronic and Optical Properties of MoS<sub>2</sub>/CDs Heterostructure via First-Principles Study |
| title_full | Investigations on Structural, Electronic and Optical Properties of MoS<sub>2</sub>/CDs Heterostructure via First-Principles Study |
| title_fullStr | Investigations on Structural, Electronic and Optical Properties of MoS<sub>2</sub>/CDs Heterostructure via First-Principles Study |
| title_full_unstemmed | Investigations on Structural, Electronic and Optical Properties of MoS<sub>2</sub>/CDs Heterostructure via First-Principles Study |
| title_short | Investigations on Structural, Electronic and Optical Properties of MoS<sub>2</sub>/CDs Heterostructure via First-Principles Study |
| title_sort | investigations on structural electronic and optical properties of mos sub 2 sub cds heterostructure via first principles study |
| topic | MoS<sub>2</sub>/CDs heterostructure first-principles study type-II band alignment photocatalytic |
| url | https://www.mdpi.com/2073-4344/12/5/456 |
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