Ultrafast processes in photochromic material YHxOy studied by excited-state density functional theory simulation
文献类型：期刊论文
| 作者 | Chai, J; Shao, ZW; Wang, H; Ming, C; Oh, W; Ye, T; Zhang, Y; Cao, X; Jin, P; Zhang, SB |
| 刊名 | SCIENCE CHINA-MATERIALS
 |
| 出版日期 | 2020-08-01 |
| 期号 | 8页码:1579 |
| ISSN号 | 2095-8226 |
| DOI | 10.1007/s40843-020-1343-x |
| 文献子类 | Article |
| 英文摘要 | Oxygen-containing rare-earth metal hydride, YHxOy, is a newly found photochromic material showing fast photoresponse. While its preparation method, optical properties and structural features have been studied extensively, the photochromic mechanism in YHxOy remains unknown. Here, using excited-state molecular dynamics simulation based on the recently developed real-time time-dependent density functional theory (RT-TDDFT) method, we study the photochemical reactions in YHxOy. We find that under photoexcitation, dihydrogen defects are formed within 100 fs. The dihydrogen defect behaves as a shallow donor and renders the material strongly n-type doped, which could be responsible for the photochromic effect observed in YHxOy. We also find that oxygen concentration affects the metastability of the dihydrogen species, meaning that the energy barrier for the dihydrogen to dissociate is related to the oxygen concentration. The highest barrier of 0.28 eV is found in our model with O/Y=1:8. If the oxygen concentration is too low, the dihydrogen will quickly dissociate when the excitation is turned off. If the oxygen concentration is too high, the dihydrogen dissociates even when the excitation is still on. |
| WOS关键词 | YTTRIUM ; OXYGEN ; MEMORIES ; SWITCHES ; DYNAMICS ; POINTS ; FILMS |
| WOS研究方向 | Materials Science |
| 语种 | 英语 |
| 出版者 | SCIENCE PRESS |
| 源URL | [http://ir.sic.ac.cn/handle/331005/28038]  |
| 专题 | 中国科学院上海硅酸盐研究所 |
| 推荐引用方式 GB/T 7714 | Chai, J,Shao, ZW,Wang, H,et al. Ultrafast processes in photochromic material YHxOy studied by excited-state density functional theory simulation[J]. SCIENCE CHINA-MATERIALS,2020(8):1579. |
| APA | Chai, J.,Shao, ZW.,Wang, H.,Ming, C.,Oh, W.,...&Sun, YY.(2020).Ultrafast processes in photochromic material YHxOy studied by excited-state density functional theory simulation.SCIENCE CHINA-MATERIALS(8),1579. |
| MLA | Chai, J,et al."Ultrafast processes in photochromic material YHxOy studied by excited-state density functional theory simulation".SCIENCE CHINA-MATERIALS .8(2020):1579. |
入库方式： OAI收割
来源：上海硅酸盐研究所
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