Phonon-Assisted Ultrafast Charge Transfer at van der Waals Heterostructure Interface

doi:10.1021/acs.nanolett.7b03429

	Phonon-Assisted Ultrafast Charge Transfer at van der Waals Heterostructure Interface
	Zheng, Qijing 1,2,3; Saidi, Wissam A.4; Xie, Yu5,6 ; Lan, Zhenggang 5,6; Prezhdo, Oleg V.7,8; Petek, Hrvoje 9; Zhao, Jin 1,2,3,9,10
	2017-10-01
发表期刊	NANO LETTERS
卷号	17 期号:10 页码:6435-6442
摘要	The van der Waals (vdW) interfaces of two-dimensional (2D) semiconductor are central to new device concepts and emerging technologies in light-electricity transduction where the efficient charge separation is a key factor. Contrary to general expectation, efficient electron-hole separation can occur in vertically stacked transition-metal dichalcogenide heterostructure bilayers through ultrafast charge transfer between the neighboring layers despite their weak vdW bonding. In this report, we show by ab initio nonadiabatic molecular dynamics calculations, that instead of direct tunneling, the ultrafast interlayer hole transfer is strongly promoted by an adiabatic mechanism through phonon excitation occurring on 20 fs, which is in good agreement with the experiment. The atomic level picture of the phonon-assisted ultrafast mechanism revealed in our study is valuable both for the fundamental understanding of ultrafast charge carrier dynamics at vdW heterointerfaces as well as for the design of novel quasi-2D devices for optoelectronic and photovoltaic applications.
文章类型	Article
关键词	Van Der Waals Heterointeiface Nonadiabatic Molecular Dynamics Ultrafast Charge Transfer
WOS标题词	Science & Technology ; Physical Sciences ; Technology
DOI	10.1021/acs.nanolett.7b03429
关键词[WOS]	MOS2/WS2 HETEROSTRUCTURES ; MOLECULAR-DYNAMICS ; DIRAC FERMIONS ; PYXAID PROGRAM ; BORON-NITRIDE ; LAYER MOS2 ; LIGHT ; WSE2 ; ELECTRONICS ; ABSORPTION
收录类别	SCI
语种	英语
WOS研究方向	Chemistry ; Science & Technology - Other Topics ; Materials Science ; Physics
项目资助者	NSFC(11620101003 ; National Key R&D Program of China(2016YFA0200604 ; Fundamental Research Funds for the Central Universities(WK3510000005) ; NSF(DMR-1311845) ; University of Pittsburgh ; Natural Science Foundation of Shandong Province for Distinguished Young Scholars(JQ201504) ; U.S. National Science Foundation(CHE-1565704) ; DOE Office of Biological and Environmental Research and Argonne Leadship Computing Facility(DE-AC02-06CH11357) ; USTC supercomputing center ; 21373190 ; 2017YFA0204904) ; 21421063 ; 91421313 ; 91233106 ; 21503248 ; 21673266)
WOS类目	Chemistry, Multidisciplinary ; Chemistry, Physical ; Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary ; Physics, Applied ; Physics, Condensed Matter
WOS记录号	WOS:000413057500080
引用统计
文献类型	期刊论文
条目标识符	http://ir.qibebt.ac.cn/handle/337004/9602
专题	先进材料理论与模拟团队（过去）
作者单位	1.Chinese Acad Sci, ICQD Hefei Natl Lab Phys Sci Microscale, Hefei 230026, Anhui, Peoples R China 2.Chinese Acad Sci, Key Lab Strongly Coupled Quantum Matter Phys, Hefei 230026, Anhui, Peoples R China 3.Univ Sci & Technol China, Dept Phys, Hefei 230026, Anhui, Peoples R China 4.Univ Pittsburgh, Dept Mech Engn & Mat Sci, Pittsburgh, PA 15261 USA 5.Chinese Acad Sci, Qingdao Inst Bioenergy & Bioproc Technol, Key Lab Biobased Mat, Qingdao 266101, Shandong, Peoples R China 6.Univ Chinese Acad Sci, Beijing 100049, Peoples R China 7.Univ Southern Calif, Dept Chem, Los Angeles, CA 90089 USA 8.Univ Southern Calif, Dept Phys & Astron, Los Angeles, CA 90089 USA 9.Univ Pittsburgh, Dept Phys & Astron, Pittsburgh, PA 15260 USA 10.Univ Sci & Technol China, Synerget Innovat Ctr Quantum Informat & Quantum P, Hefei 230026, Anhui, Peoples R China
推荐引用方式 GB/T 7714	Zheng, Qijing,Saidi, Wissam A.,Xie, Yu,et al. Phonon-Assisted Ultrafast Charge Transfer at van der Waals Heterostructure Interface[J]. NANO LETTERS,2017,17(10):6435-6442.
APA	Zheng, Qijing.,Saidi, Wissam A..,Xie, Yu.,Lan, Zhenggang.,Prezhdo, Oleg V..,...&Zhao, Jin.(2017).Phonon-Assisted Ultrafast Charge Transfer at van der Waals Heterostructure Interface.NANO LETTERS,17(10),6435-6442.
MLA	Zheng, Qijing,et al."Phonon-Assisted Ultrafast Charge Transfer at van der Waals Heterostructure Interface".NANO LETTERS 17.10(2017):6435-6442.