Revealing the role of nitrogen dopants in tuning the electronic and optical properties of graphene quantum dots via a TD-DFT study.

doi:10.1039/d0cp04707d

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, Min; Lian, Zan; Si, Chaowei; Li, Bo
	2020-12-23
发表期刊	Physical chemistry chemical physics : PCCP
卷号	22 期号:48 页码:28230-28237
摘要	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.
DOI	10.1039/d0cp04707d
WOS记录号	MEDLINE:33295343
引用统计
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/155638
专题	中国科学院金属研究所
推荐引用方式 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 : PCCP,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 : PCCP,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 : PCCP 22.48(2020):28230-28237.