DFT study of electronic structure and optical properties of Ru-doped low-temperature γ-Bi2MoO6 phase
| Autor: | Roberto Núñez-González, R. Rangel, Donald H. Galvan, Joel Antúnez-García |
|---|---|
| Rok vydání: | 2020 |
| Předmět: |
Materials science
Absorption spectroscopy Doping chemistry.chemical_element 02 engineering and technology General Chemistry Electronic structure 021001 nanoscience & nanotechnology Condensed Matter Physics 01 natural sciences Ruthenium Bismuth chemistry 0103 physical sciences Materials Chemistry Density of states Physical chemistry Density functional theory 010306 general physics 0210 nano-technology Electronic band structure |
| Zdroj: | Solid State Communications. 318:113978 |
| ISSN: | 0038-1098 |
| DOI: | 10.1016/j.ssc.2020.113978 |
| Popis: | Bismuth molybdate low-temperature γ-phase (γ-Bi2MoO6) has been widely studied as catalytic compound, and a recent experimental study demonstrated that Ruthenium (Ru) doping on γ-Bi2MoO6 enhanced their CO to CO2 conversion capacity at low temperature. To elucidate the effect of Ru-doping on γ-Bi2MoO6 electronic properties, in the present work are calculated the electronic structure and optical properties of γ-Bi2MoO6 and Ru-doped γ-Bi2MoO6 (γ-Bi2MoO6:Ru) compounds, in terms of the Density Functional Theory (DFT), using the modified Becke-Johnson (mBJ) approximation to the exchange-correlation potential. The electronic band structure, the total and projected density of states (DOS and PDOS, respectively), the real and imaginary part of dielectric function, e, and the absorption spectra of both γ-Bi2MoO6 and γ-Bi2MoO6:Ru compounds, were obtained after the structural optimization of its crystalline lattices. The results show that Ru doping contributes to the generation of electronic states into the forbidden region of γ-Bi2MoO6, leading to a band-gap reduction, increasing their absorption along the visible-light regime. Our results provide insights for the development of novel ruthenium doped bismuth semiconductors for catalytic-related applications. |
| Databáze: | OpenAIRE |
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