A novel two-dimensional transition metal dichalcogenide as water splitting photocatalyst with excellent performances
With the rising demand for renewable energy, photocatalysts are considered the most promising solution to harness solar energy, and the search for photocatalysts with excellent performances remains an urgent task. Here, based on density functional theory (DFT), the photocatalytic properties of MoWS4...
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| Format: | Article |
| Language: | English |
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Frontiers Media S.A.
2022-08-01
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| Series: | Frontiers in Chemistry |
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| Online Access: | https://www.frontiersin.org/articles/10.3389/fchem.2022.1003027/full |
| _version_ | 1818515083195580416 |
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| author | Fang Wang Fang Wang Zishuang Cheng Zishuang Cheng Xiaoming Zhang Chunxiao Xie Chunxiao Xie Fucai Liu Chuntao Chang Guodong Liu |
| author_facet | Fang Wang Fang Wang Zishuang Cheng Zishuang Cheng Xiaoming Zhang Chunxiao Xie Chunxiao Xie Fucai Liu Chuntao Chang Guodong Liu |
| author_sort | Fang Wang |
| collection | DOAJ |
| description | With the rising demand for renewable energy, photocatalysts are considered the most promising solution to harness solar energy, and the search for photocatalysts with excellent performances remains an urgent task. Here, based on density functional theory (DFT), the photocatalytic properties of MoWS4 are systematically investigated. The MoWS4 monolayer and bilayer are demonstrated as semiconductors with indirect band gaps of 2.01 and 1.48 eV. Moreover, they exhibit high and anisotropic light absorption coefficients of up to ∼105 cm−1 in the visible-ultraviolet region. The intrinsic band edge positions could fully satisfy the redox potentials of water without any external adjustment. The electron mobility of MoWS4 monolayer is 557 cm2 V−1s−1, which is seven times higher than MoS2 monolayer. Hence, MoWS4 can be regarded as a promising 2D photocatalyst candidate for water splitting. |
| first_indexed | 2024-12-11T00:24:23Z |
| format | Article |
| id | doaj.art-b055678c7363446ba4ce0146ac9b8cff |
| institution | Directory Open Access Journal |
| issn | 2296-2646 |
| language | English |
| last_indexed | 2024-12-11T00:24:23Z |
| publishDate | 2022-08-01 |
| publisher | Frontiers Media S.A. |
| record_format | Article |
| series | Frontiers in Chemistry |
| spelling | doaj.art-b055678c7363446ba4ce0146ac9b8cff2022-12-22T01:27:37ZengFrontiers Media S.A.Frontiers in Chemistry2296-26462022-08-011010.3389/fchem.2022.10030271003027A novel two-dimensional transition metal dichalcogenide as water splitting photocatalyst with excellent performancesFang Wang0Fang Wang1Zishuang Cheng2Zishuang Cheng3Xiaoming Zhang4Chunxiao Xie5Chunxiao Xie6Fucai Liu7Chuntao Chang8Guodong Liu9School of Mechanical Engineering, Neutron Scattering Technical Engineering Research Center, Dongguan University of Technology, Dongguan, ChinaSchool of Optoelectronic Science and Engineering, University of Electronic Science and Technology of China, Chengdu, ChinaSchool of Mechanical Engineering, Neutron Scattering Technical Engineering Research Center, Dongguan University of Technology, Dongguan, ChinaSchool of Materials Science and Engineering, Hebei University of Technology, Tianjin, ChinaSchool of Materials Science and Engineering, Hebei University of Technology, Tianjin, ChinaSchool of Mechanical Engineering, Neutron Scattering Technical Engineering Research Center, Dongguan University of Technology, Dongguan, ChinaGuangdong-Taiwan College of Industrial Science & Technology, Dongguan University of Technology, Dongguan, ChinaSchool of Optoelectronic Science and Engineering, University of Electronic Science and Technology of China, Chengdu, ChinaSchool of Mechanical Engineering, Neutron Scattering Technical Engineering Research Center, Dongguan University of Technology, Dongguan, ChinaSchool of Materials Science and Engineering, Hebei University of Technology, Tianjin, ChinaWith the rising demand for renewable energy, photocatalysts are considered the most promising solution to harness solar energy, and the search for photocatalysts with excellent performances remains an urgent task. Here, based on density functional theory (DFT), the photocatalytic properties of MoWS4 are systematically investigated. The MoWS4 monolayer and bilayer are demonstrated as semiconductors with indirect band gaps of 2.01 and 1.48 eV. Moreover, they exhibit high and anisotropic light absorption coefficients of up to ∼105 cm−1 in the visible-ultraviolet region. The intrinsic band edge positions could fully satisfy the redox potentials of water without any external adjustment. The electron mobility of MoWS4 monolayer is 557 cm2 V−1s−1, which is seven times higher than MoS2 monolayer. Hence, MoWS4 can be regarded as a promising 2D photocatalyst candidate for water splitting.https://www.frontiersin.org/articles/10.3389/fchem.2022.1003027/fulltwo-dimensional materialstransition metal dichalcogenideswater splitting photocatalysthigh mobilitydensity functional theory |
| spellingShingle | Fang Wang Fang Wang Zishuang Cheng Zishuang Cheng Xiaoming Zhang Chunxiao Xie Chunxiao Xie Fucai Liu Chuntao Chang Guodong Liu A novel two-dimensional transition metal dichalcogenide as water splitting photocatalyst with excellent performances Frontiers in Chemistry two-dimensional materials transition metal dichalcogenides water splitting photocatalyst high mobility density functional theory |
| title | A novel two-dimensional transition metal dichalcogenide as water splitting photocatalyst with excellent performances |
| title_full | A novel two-dimensional transition metal dichalcogenide as water splitting photocatalyst with excellent performances |
| title_fullStr | A novel two-dimensional transition metal dichalcogenide as water splitting photocatalyst with excellent performances |
| title_full_unstemmed | A novel two-dimensional transition metal dichalcogenide as water splitting photocatalyst with excellent performances |
| title_short | A novel two-dimensional transition metal dichalcogenide as water splitting photocatalyst with excellent performances |
| title_sort | novel two dimensional transition metal dichalcogenide as water splitting photocatalyst with excellent performances |
| topic | two-dimensional materials transition metal dichalcogenides water splitting photocatalyst high mobility density functional theory |
| url | https://www.frontiersin.org/articles/10.3389/fchem.2022.1003027/full |
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