Electron Pair Repulsion Responsible for the Peculiar Edge Effects and Surface Chemistry of Black Phosphorus

doi:10.1021/acs.jpclett.8b00128

	Electron Pair Repulsion Responsible for the Peculiar Edge Effects and Surface Chemistry of Black Phosphorus
	Shen, XM; Gao XF(高兴发); Kong, XP; Gao, XF; Jang, J
刊名	JOURNAL OF PHYSICAL CHEMISTRY LETTERS
	2018
卷号	9 期号:5 页码:947-953
ISSN号	1948-7185
DOI	10.1021/acs.jpclett.8b00128
文献子类	Article
英文摘要	The electronic and optical properties of black phosphorus (black-P) are significantly modulated by fabricating the edges of this two-dimensional material. Electron lone pairs (ELPs) are ubiquitous in black-P, but their role in creating the edge effects of black-P is poorly understood. Using first-principle calculations, we report ELPs of black-P experience severe Coulomb repulsion and play a central role in creating the edge effects of black-P. We discover the outermost P atoms of the zigzag edges of black-PQDs are free of the Coulomb repulsion, but the P atoms of the armchair edges do experience the Coulomb repulsion. The Coulomb repulsion serves as a new chemical driving force to make electron donor acceptor bonds with chemical groups bearing vacant orbitals. Our results provide insights into the mechanism responsible for the peculiar edge effects of black-P and highlight the opportunity to use the ELPs of black-P for their damage-free surface functionalization.
WOS关键词	TRANSITION-METAL DICHALCOGENIDES ; TOTAL-ENERGY CALCULATIONS ; LAYER BLUE PHOSPHORUS ; GRAPHENE QUANTUM DOTS ; AUGMENTED-WAVE METHOD ; COVALENT FUNCTIONALIZATION ; BASIS-SET ; NANORIBBONS ; STATES ; TRANSISTORS
WOS研究方向	Chemistry ; Science & Technology - Other Topics ; Materials Science ; Physics
语种	英语
WOS记录号	WOS:000426803200003
内容类型	期刊论文
源URL	[http://ir.ihep.ac.cn/handle/311005/285707]
专题	高能物理研究所_多学科研究中心
通讯作者	Gao XF(高兴发)
作者单位	中国科学院高能物理研究所
推荐引用方式 GB/T 7714	Shen, XM,Gao XF,Kong, XP,et al. Electron Pair Repulsion Responsible for the Peculiar Edge Effects and Surface Chemistry of Black Phosphorus[J]. JOURNAL OF PHYSICAL CHEMISTRY LETTERS,2018,9(5):947-953.
APA	Shen, XM,高兴发,Kong, XP,Gao, XF,&Jang, J.(2018).Electron Pair Repulsion Responsible for the Peculiar Edge Effects and Surface Chemistry of Black Phosphorus.JOURNAL OF PHYSICAL CHEMISTRY LETTERS,9(5),947-953.
MLA	Shen, XM,et al."Electron Pair Repulsion Responsible for the Peculiar Edge Effects and Surface Chemistry of Black Phosphorus".JOURNAL OF PHYSICAL CHEMISTRY LETTERS 9.5(2018):947-953.