IMR OpenIR
Revealing the role of nitrogen dopants in tuning the electronic and optical properties of graphene quantum dots via a TD-DFT study
Yang, Min1,2; Lian, Zan1,2; Si, Chaowei1,2; Li, Bo1
Corresponding AuthorLi, Bo(boli@imr.ac.cn)
2020-12-28
Source PublicationPHYSICAL CHEMISTRY CHEMICAL PHYSICS
ISSN1463-9076
Volume22Issue:48Pages:28230-28237
AbstractGraphene quantum dots (GQDs) have been suggested to have a wide range of applications due to their unique electronic and optical properties. Moreover, heteroatom doping has become a viable way to fine-tune the properties of GQDs. However, the working principle of the doping strategy is still not conclusive. In this study, the effects of size, configuration of the nitrogen dopant, and N/C ratio on the electronic and optical properties of GQDs have been carefully examined. First, the variation of the adsorption wavelength of pristine GQDs was evaluated for which a linear relation is established against different diameters. Moreover, it is found that both the configuration and content of nitrogen dopants have a significant impact on the adsorption wavelength and band gap of GQDs. In particular, different nitrogen species could have exactly opposite effects on the adsorption behavior. The origin of the nitrogen doping effect is calibrated from orbital localization, charge analysis, natural transition orbitals, and atomic contribution towards excitation. It is noted that nitrogen doping can simultaneously reduce both light adsorption energy and emission energy compared with the pristine one. This study provides an insightful explanation for the electronic and optical properties of GQDs and consolidates the theory base of the doping strategy.
Funding OrganizationNational Natural Science Foundation of China ; Natural Science Foundation of Liao Ning Province ; Joint Research Fund Liaoning-Shenyang National Laboratory for Materials Science ; State Key Laboratory of Catalytic Materials and Reaction Engineering (RIPP, SINOPEC) ; Special Program for Applied Research on Super Computation of the NSFC Guangdong Joint Fund
DOI10.1039/d0cp04707d
Indexed BySCI
Language英语
Funding ProjectNational Natural Science Foundation of China[21573255] ; Natural Science Foundation of Liao Ning Province[20180510014] ; Joint Research Fund Liaoning-Shenyang National Laboratory for Materials Science ; State Key Laboratory of Catalytic Materials and Reaction Engineering (RIPP, SINOPEC) ; Special Program for Applied Research on Super Computation of the NSFC Guangdong Joint Fund[U1501501]
WOS Research AreaChemistry ; Physics
WOS SubjectChemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS IDWOS:000603167900028
PublisherROYAL SOC CHEMISTRY
Citation statistics
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/158910
Collection中国科学院金属研究所
Corresponding AuthorLi, Bo
Affiliation1.Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, Shenyang 110016, Liaoning, Peoples R China
2.Univ Sci & Technol China, Sch Mat Sci & Engn, Shenyang 110016, Liaoning, Peoples R China
Recommended Citation
GB/T 7714
Yang, Min,Lian, Zan,Si, Chaowei,et al. Revealing the role of nitrogen dopants in tuning the electronic and optical properties of graphene quantum dots via a TD-DFT study[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2020,22(48):28230-28237.
APA Yang, Min,Lian, Zan,Si, Chaowei,&Li, Bo.(2020).Revealing the role of nitrogen dopants in tuning the electronic and optical properties of graphene quantum dots via a TD-DFT study.PHYSICAL CHEMISTRY CHEMICAL PHYSICS,22(48),28230-28237.
MLA Yang, Min,et al."Revealing the role of nitrogen dopants in tuning the electronic and optical properties of graphene quantum dots via a TD-DFT study".PHYSICAL CHEMISTRY CHEMICAL PHYSICS 22.48(2020):28230-28237.
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
[Yang, Min]'s Articles
[Lian, Zan]'s Articles
[Si, Chaowei]'s Articles
Baidu academic
Similar articles in Baidu academic
[Yang, Min]'s Articles
[Lian, Zan]'s Articles
[Si, Chaowei]'s Articles
Bing Scholar
Similar articles in Bing Scholar
[Yang, Min]'s Articles
[Lian, Zan]'s Articles
[Si, Chaowei]'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.