Atomic and electronic structures of thermochromic VO2 with Sb-doping
| Autor: | Yanfeng Gao, Zhang Chen, Hongjie Luo, Yuanyuan Cui, Chuanxiang Cao |
|---|---|
| Rok vydání: | 2017 |
| Předmět: |
Phase transition
Thermochromism Materials science General Computer Science Dopant Inorganic chemistry Doping Oxide General Physics and Astronomy Ionic bonding 02 engineering and technology General Chemistry 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences 0104 chemical sciences Computational Mathematics chemistry.chemical_compound chemistry Transition metal Mechanics of Materials Physical chemistry General Materials Science 0210 nano-technology Visible spectrum |
| Zdroj: | Computational Materials Science. 130:103-108 |
| ISSN: | 0927-0256 |
| Popis: | Vanadium dioxide (VO 2 ) is an attractive transition metal oxide owing to its intriguing metal to insulator phase transition and has great potential for applications in smart windows. In this paper, first-principles calculations were conducted and the results revealed that Sb is as an efficient dopant in improving the thermochromic properties of VO 2 by lowering the phase transition temperature and enhancing the transmission of visible light, as well as increasing the near-IR absorption of VO 2 . These changes in the optical properties of VO 2 are closely correlated with the variations in the atomic and electronic structures, where the V V chains along the [0 0 1] direction present dimerization features in VO 2 (R) with Sb-doping; in addition, the O V bonds appear less ionic due to the O Sb ionic bonds. The calculation results are confirmed by the subsequent experiments, suggesting that our findings would be useful for further understanding the physics of atomic doping in VO 2 , which may provide useful guidance for the fabrication of high-quality VO 2 based smart windows. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|
Full Text from ScienceDirect