SiI2 monolayer as a promising photocatalyst for water splitting hydrogen production under the irradiation of solar light |
| |
| Affiliation: | 1. New Technologies – Research Centre, University of West Bohemia, Univerzitni 8, 306 14 Pilsen, Czech Republic;2. School of Material Engineering, University Malaysia Perlis, 01007 Kangar, Perlis, Malaysia;3. Council of Scientific and Industrial Research – National Physical Laboratory Dr. K S Krishnan Marg, New Delhi 110012, India;4. Department of Physics, Indian Institute of Technology, Hauz Khas, New Delhi 110016, India;1. Department of Physics and Electronics, Hengyang Normal University, Hengyang 422008, China;2. School of Science, Hunan Institute of Engineering, Xiangtan 411104, China;3. School of Physics and Electronics, Hunan University, Changsha 410082, China;1. Institute of Metal Research, Chinese Academy of Sciences, 72 Wenhua Road, Shenyang, 110016, China;2. School of Materials Science and Engineering, University of Science and Technology of China, 72 Wenhua Road, Shenyang, 110016, China;3. DIFFER – Dutch Institute for Fundamental Energy Research, De Zaale 20, 5612 AJ, Eindhoven, the Netherlands;4. Center for Computational Energy Research, DIFFER – Dutch Institute for Fundamental Energy Research, De Zaale 20, 5612 AJ, Eindhoven, the Netherlands;1. State Key Laboratory of Advanced Technology for Materials Synthesis and Processing, Wuhan University of Technology, Wuhan 430070, PR China;2. Department of Physics and Electronic Information, Huaibei Normal University, Anhui, Huaibei 235000, PR China;3. College of Chemistry and Molecular Science, Wuhan University, Wuhan 430072, PR China;4. State Key Laboratory of Silicate Materials for Architectures, Wuhan University of Technology, Wuhan 430070, PR China |
| |
| Abstract: | The feasibility of SiI2 monolayer as the candidate for photocatalytic water splitting for hydrogen generation under the irradiation of the solar light is explored. The geometrical structure, the electronic and optical properties, the mobility of carrier and strain engineering of the monolayer are investigated based on the first-principles calculations. The results demonstrate SiI2 monolayer possesses an indirect gap of 2.33 eV (HSE06), and both the band edge and the bandgap match the redox potential conditions of the water splitting for hydrogen generation. There is an obvious optical absorption in the visible light and near-ultraviolet region and can be enhanced by the compressive strain. Moreover, the mobility of the electron is significantly different from that of the hole, implicating that the effective spatial charge separation is expectable and the ratio of the recombination of the photogenerated charge pairs is low. The primary adsorption site of the water molecule is identified. The Gibbs free energy and the adsorption energies are calculated to demonstrate the H2 generation from the water molecule splitting on the monolayer. All the considered properties support that SiI2 monolayer can be achieved as a promising candidate for the photocatalytic water splitting for hydrogen production under the irradiation of the solar light. |
| |
| Keywords: | Hydrogen production Photocatalytic water splitting Solar light Strain engineering Mobility |
| 本文献已被 ScienceDirect 等数据库收录！ |
|
