Optoelectronic properties of the novel perovskite materials LiPb(Cl:Br:I)3 for enhanced hydrogen production by visible photo-catalytic activity: Theoretical prediction based on empirical formulae and DFT
| Autor: | M. Belabbas, O. Arbouche, Aamir Hussain, Norredine Marbouh |
|---|---|
| Rok vydání: | 2020 |
| Předmět: |
Materials science
Hydrogen Renewable Energy Sustainability and the Environment Energy Engineering and Power Technology chemistry.chemical_element 02 engineering and technology Electron Electronic structure 010402 general chemistry 021001 nanoscience & nanotechnology Condensed Matter Physics 01 natural sciences 0104 chemical sciences Fuel Technology Effective mass (solid-state physics) chemistry Water splitting Physical chemistry Density functional theory Chemical stability 0210 nano-technology Hydrogen production |
| Zdroj: | International Journal of Hydrogen Energy. 45:33466-33477 |
| ISSN: | 0360-3199 |
| Popis: | In order to first principle density functional theory, the effects of anionic changes on the opto-electronic characteristics and photo-catalyst efficiency of perovskite LiPb(Cl,Br,I)3 is determined for water splitting. In recent years, photo-catalytic activity splitting of water for the production of hydrogen is one of the emerging research routes. The thermodynamic and structural properties have been calculated using the PBEsol-generalized-gradient-approximation, while the TB-mBJ-LDA has been used for computing LiPb(Cl:Br:I)3 opto-electronic properties. The predicted formation energy indicate the thermodynamic stability of LiPb(Cl:Br:I)3 compounds. The anionic atom replacement at X site decreases band-gap of LiPb(Cl:Br:I)3. The calculated effective mass signifies high charge mobility of this cubic perovskite compounds, class LiPb(Cl:Br:I)3. The large difference between electron and hole effective mass decreases electron/hole recombination. The evaluation of the electronic structure and optical absorption of LiPb(Cl:Br:I)3 with respect to the oxidation/reduction potentials of H2O confirms that this system is a suitable candidate for efficient photo-catalytic water splitting in the visible and UV region of the electromagnetic spectrum. |
| Databáze: | OpenAIRE |
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