| 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 Author | Li, Bo(boli@imr.ac.cn) |
| 2020-12-28 | |
| Source Publication | PHYSICAL CHEMISTRY CHEMICAL PHYSICS
 |
| ISSN | 1463-9076 |
| Volume | 22Issue:48Pages:28230-28237 |
| Abstract | Graphene 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 Organization | National 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 |
| DOI | 10.1039/d0cp04707d |
| Indexed By | SCI |
| Language | 英语 |
| Funding Project | National 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 Area | Chemistry ; Physics |
| WOS Subject | Chemistry, Physical ; Physics, Atomic, Molecular & Chemical |
| WOS ID | WOS:000603167900028 |
| Publisher | ROYAL SOC CHEMISTRY |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.imr.ac.cn/handle/321006/158910 |
| Collection | 中国科学院金属研究所 |
| Corresponding Author | Li, Bo |
| Affiliation | 1.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. |
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