CdS/SiI2: A promising two-dimensional materials for photocatalytic water splitting
Hydrogen production using photocatalyst for water splitting is considered to be one of the most promising methods to solve the energy challenge. The feasibility of CdS/SiI2 heterostructure as a photocatalyst is systematically investigated in geometrical, electronic, optical and transport properties...
| Main Authors: | , , , , , |
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| Format: | Article |
| Language: | English |
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Elsevier
2022-07-01
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| Series: | Results in Physics |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2211379722003436 |
| _version_ | 1818470262961602560 |
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| author | Xiaoxin Sun Shaoqian Yin Qingqing Luo Dong Wei Yaqiang Ma Xianqi Dai |
| author_facet | Xiaoxin Sun Shaoqian Yin Qingqing Luo Dong Wei Yaqiang Ma Xianqi Dai |
| author_sort | Xiaoxin Sun |
| collection | DOAJ |
| description | Hydrogen production using photocatalyst for water splitting is considered to be one of the most promising methods to solve the energy challenge. The feasibility of CdS/SiI2 heterostructure as a photocatalyst is systematically investigated in geometrical, electronic, optical and transport properties based on the density functional theory (DFT) calculations. The calculated results demonstrate different configurations of CdS/SiI2 heterostructure have a typical type-II direct bandgap with bandgap values ranging from 2.08 to 2.21 eV, which are closer to the ideal bandgap for water-splitting. Not only the band alignment of type-II heterostructures, but also the built-in electric field generated between the two monolayers can effectively drive carriers spatial separation, thus reducing the carrier recombination rate. At the same time, the light absorption of the heterostructures has been substantially enhanced. The biaxial strain can modulate the bandgap values and the band alignment to match different application requirements, and it can also modulate the light absorption intensity and range. At last, the calculated carrier mobility of the heterostructure is up to 103 cm2 V−1 s−1. Such ultrahigh carrier mobility implies a further reduction in the carrier recombination rate and an excellent performance in photocatalyst. To sum up, these calculated results all indicate that the CdS/SiI2 heterostructure with low carrier recombination and ideal bandgap is a particularly promising photocatalyst. |
| first_indexed | 2024-04-13T21:35:10Z |
| format | Article |
| id | doaj.art-4377b5941e05456db6bab4e436893189 |
| institution | Directory Open Access Journal |
| issn | 2211-3797 |
| language | English |
| last_indexed | 2024-04-13T21:35:10Z |
| publishDate | 2022-07-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Results in Physics |
| spelling | doaj.art-4377b5941e05456db6bab4e4368931892022-12-22T02:29:00ZengElsevierResults in Physics2211-37972022-07-0138105636CdS/SiI2: A promising two-dimensional materials for photocatalytic water splittingXiaoxin Sun0Shaoqian Yin1Qingqing Luo2Dong Wei3Yaqiang Ma4Xianqi Dai5Henan Key Laboratory of Infrared Materials & Spectrum Measures and Applications, School of Physics, Henan Normal University, Xinxiang, Henan 453007, ChinaCorresponding authors.; Henan Key Laboratory of Infrared Materials & Spectrum Measures and Applications, School of Physics, Henan Normal University, Xinxiang, Henan 453007, ChinaHenan Key Laboratory of Infrared Materials & Spectrum Measures and Applications, School of Physics, Henan Normal University, Xinxiang, Henan 453007, ChinaHenan Key Laboratory of Infrared Materials & Spectrum Measures and Applications, School of Physics, Henan Normal University, Xinxiang, Henan 453007, ChinaHenan Key Laboratory of Infrared Materials & Spectrum Measures and Applications, School of Physics, Henan Normal University, Xinxiang, Henan 453007, ChinaCorresponding authors.; Henan Key Laboratory of Infrared Materials & Spectrum Measures and Applications, School of Physics, Henan Normal University, Xinxiang, Henan 453007, ChinaHydrogen production using photocatalyst for water splitting is considered to be one of the most promising methods to solve the energy challenge. The feasibility of CdS/SiI2 heterostructure as a photocatalyst is systematically investigated in geometrical, electronic, optical and transport properties based on the density functional theory (DFT) calculations. The calculated results demonstrate different configurations of CdS/SiI2 heterostructure have a typical type-II direct bandgap with bandgap values ranging from 2.08 to 2.21 eV, which are closer to the ideal bandgap for water-splitting. Not only the band alignment of type-II heterostructures, but also the built-in electric field generated between the two monolayers can effectively drive carriers spatial separation, thus reducing the carrier recombination rate. At the same time, the light absorption of the heterostructures has been substantially enhanced. The biaxial strain can modulate the bandgap values and the band alignment to match different application requirements, and it can also modulate the light absorption intensity and range. At last, the calculated carrier mobility of the heterostructure is up to 103 cm2 V−1 s−1. Such ultrahigh carrier mobility implies a further reduction in the carrier recombination rate and an excellent performance in photocatalyst. To sum up, these calculated results all indicate that the CdS/SiI2 heterostructure with low carrier recombination and ideal bandgap is a particularly promising photocatalyst.http://www.sciencedirect.com/science/article/pii/S2211379722003436CdS/SiI2PhotocatalystHeterostructureLow carrier recombination |
| spellingShingle | Xiaoxin Sun Shaoqian Yin Qingqing Luo Dong Wei Yaqiang Ma Xianqi Dai CdS/SiI2: A promising two-dimensional materials for photocatalytic water splitting Results in Physics CdS/SiI2 Photocatalyst Heterostructure Low carrier recombination |
| title | CdS/SiI2: A promising two-dimensional materials for photocatalytic water splitting |
| title_full | CdS/SiI2: A promising two-dimensional materials for photocatalytic water splitting |
| title_fullStr | CdS/SiI2: A promising two-dimensional materials for photocatalytic water splitting |
| title_full_unstemmed | CdS/SiI2: A promising two-dimensional materials for photocatalytic water splitting |
| title_short | CdS/SiI2: A promising two-dimensional materials for photocatalytic water splitting |
| title_sort | cds sii2 a promising two dimensional materials for photocatalytic water splitting |
| topic | CdS/SiI2 Photocatalyst Heterostructure Low carrier recombination |
| url | http://www.sciencedirect.com/science/article/pii/S2211379722003436 |
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