SIC OpenIR
Ultrafast processes in photochromic material YHxOy studied by excited-state density functional theory simulation
Chai, J; Shao, ZW; Wang, H; Ming, C; Oh, W; Ye, T; Zhang, Y; Cao, X; Jin, P; Zhang, SB; Sun, YY
2020-08-01
Source PublicationSCIENCE CHINA-MATERIALS
ISSN2095-8226
Issue8Pages:1579
SubtypeArticle
AbstractOxygen-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.
DOI10.1007/s40843-020-1343-x
WOS KeywordYTTRIUM ; OXYGEN ; MEMORIES ; SWITCHES ; DYNAMICS ; POINTS ; FILMS
Language英语
WOS Research AreaMaterials Science
PublisherSCIENCE PRESS
Citation statistics
Document Type期刊论文
Identifierhttp://ir.sic.ac.cn/handle/331005/28038
Collection中国科学院上海硅酸盐研究所
Recommended Citation
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.
Files in This Item:
There are no files associated with this item.
Related Services
Recommend this item
Bookmark
Usage statistics
Export to Endnote
Google Scholar
Similar articles in Google Scholar
[Chai, J]'s Articles
[Shao, ZW]'s Articles
[Wang, H]'s Articles
Baidu academic
Similar articles in Baidu academic
[Chai, J]'s Articles
[Shao, ZW]'s Articles
[Wang, H]'s Articles
Bing Scholar
Similar articles in Bing Scholar
[Chai, J]'s Articles
[Shao, ZW]'s Articles
[Wang, H]'s Articles
Terms of Use
No data!
Social Bookmark/Share
All comments (0)
No comment.
 

Items in the repository are protected by copyright, with all rights reserved, unless otherwise indicated.