Pressure-induced band gap tuning in Cs2TiBr6: A theoretical study
| Autor: | Hongyan Zeng, Rongjian Sa, Yali Huang, Guocai Zheng, Diwen Liu |
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| Rok vydání: | 2021 |
| Předmět: |
Range (particle radiation)
Materials science business.industry Band gap Phonon Hydrostatic pressure 02 engineering and technology 010402 general chemistry 021001 nanoscience & nanotechnology Condensed Matter Physics 01 natural sciences Stability (probability) 0104 chemical sciences Electronic Optical and Magnetic Materials Inorganic Chemistry Dispersion (optics) Materials Chemistry Ceramics and Composites Optoelectronics Physical and Theoretical Chemistry 0210 nano-technology business Absorption (electromagnetic radiation) Visible spectrum |
| Zdroj: | Journal of Solid State Chemistry. 300:122244 |
| ISSN: | 0022-4596 |
| Popis: | In this study, we have explored the effect of hydrostatic pressure on the stability, mechanical, electronic and optical properties of Cs2TiBr6 for the first time. In the range of 0–15 GPa, Cs2TiBr6 is dynamically stable based on the calculations of phonon dispersion. Under pressure, Cs2TiBr6 is mechanically stable and it is a ductile material. The DFT + U method can provide an accurate band gap for Cs2TiBr6. The band gap of Cs2TiBr6 is reduced to the desired value at high pressure. The optical absorption ability is greatly enhanced under pressure. Our study shows that hydrostatic pressure is an effective approach to decrease the band gap of Cs2TiBr6 and increase the optical absorption in the whole visible light region, which can further improve the efficiency of this material. |
| Databáze: | OpenAIRE |
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