南方科技大学知识苑(SUSTech KC): Surface Adsorption and Vacancy in Tuning the Properties of Tellurene

题名	Surface Adsorption and Vacancy in Tuning the Properties of Tellurene
作者	Xu, Wangping 1,2,3; Gan, Liyong 1; Wang, Rui 1; Wu, Xiaozhi 1; Xu, Hu2,3,4
通讯作者	Wu, Xiaozhi; Xu, Hu
发表日期	2020-04-22
DOI	10.1021/acsami.9b21625
发表期刊	ACS Applied Materials & Interfaces 影响因子和分区
ISSN	1944-8244
EISSN	1944-8252
卷号	12 期号:16页码:19110-19115
摘要	The emerging two-dimensional tellurene has been demonstrated to be a promising candidate for photoelectronic devices. However, there is a lack of comprehensive insight into the effects of vacancies and common adsorbates (i.e., O-2 and H2O) in ambient conditions, which play a crucial role in semiconducting devices. In this work, with the aid of first-principles calculations, we demonstrate that H2O and O-2 molecules behave qualitatively differently on tellurene, while water adsorption can be remarkably promoted by adjacent preadsorbed O-2. Upon the formation of Te vacancies, the adsorption of both O-2 and H2O molecules is enhanced. More importantly, the existence of H2O and Te vacancies can dramatically facilitate the dissociation of O-2, suggesting that tellurene may be readily oxidized in humid conditions. In addition, it is found that the electronic properties of tellurene are well preserved upon either H2O or O-2 adsorption on the surface. In sharp contrast, vacancies enable significant modification on the band structure. Specifically, an indirect-to-direct band gap transition is found at a vacancy concentration of 5.3%.
关键词	2D tellurene Surface adsorption Vacancy Oxidation Electronic properties
相关链接	[来源记录]
收录类别	SCI ; EI
语种	英语
学校署名	通讯
资助项目	National Natural Science Foundation of China (NSFC)[11974160][11674148][11334003][11847301] ; Guangdong Natural Science Funds for Distinguished Young Scholars[2017B030306008] ; Fundamental Research Funds for the Central Universities[2018CDXYWU0025] ; Fund of the Guangdong Provincial Key Laboratory of Computational Science and Material Design[2019B030301001]
WOS研究方向	Science & Technology - Other Topics ; Materials Science
WOS类目	Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary
WOS记录号	WOS:000529202100096
出版者	AMER CHEMICAL SOC
EI入藏号	20203309037808
EI主题词	Tellurium ; Calculations ; Molecules ; Tellurium compounds ; Energy gap ; Adsorption
EI分类号	Nonferrous Metals and Alloys excluding Alkali and Alkaline Earth Metals:549.3 ; Chemical Operations:802.3 ; Mathematics:921 ; Atomic and Molecular Physics:931.3
来源库	Web of Science
引用统计	被引频次[WOS]：21
成果类型	期刊论文
条目标识符	http://sustech.caswiz.com/handle/2SGJ60CL/137801
专题	理学院_物理系量子科学与工程研究院
作者单位	1.Chongqing Univ, Dept Phys, Chongqing 401331, Peoples R China 2.Southern Univ Sci & Technol, Dept Phys, Shenzhen 518055, Peoples R China 3.Southern Univ Sci & Technol, Inst Quantum Sci & Engn, Shenzhen 518055, Peoples R China 4.Southern Univ Sci & Technol, Guangdong Prov Key Lab Computat Sci & Mat Design, Shenzhen 518055, Peoples R China
第一作者单位	物理系; 量子科学与工程研究院
通讯作者单位	物理系; 量子科学与工程研究院; 南方科技大学
推荐引用方式 GB/T 7714	Xu, Wangping,Gan, Liyong,Wang, Rui,et al. Surface Adsorption and Vacancy in Tuning the Properties of Tellurene[J]. ACS Applied Materials & Interfaces,2020,12(16):19110-19115.
APA	Xu, Wangping,Gan, Liyong,Wang, Rui,Wu, Xiaozhi,&Xu, Hu.(2020).Surface Adsorption and Vacancy in Tuning the Properties of Tellurene.ACS Applied Materials & Interfaces,12(16),19110-19115.
MLA	Xu, Wangping,et al."Surface Adsorption and Vacancy in Tuning the Properties of Tellurene".ACS Applied Materials & Interfaces 12.16(2020):19110-19115.