Phonon-coupled ultrafast interlayer charge oscillation at van der Waals heterostructure interfaces

doi:10.1103/PhysRevB.97.205417

	Phonon-coupled ultrafast interlayer charge oscillation at van der Waals heterostructure interfaces
	Zheng, Qijing 1,2,3; Xie, Yu 4; Lan, Zhenggang 4; Prezhdo, Oleg V.5,6; Saidi, Wissam A.7; Zhao, Jin 1,2,3,8,9
刊名	PHYSICAL REVIEW B
	2018-05-14
卷号	97 期号:20
ISSN号	2469-9950
DOI	10.1103/PhysRevB.97.205417
文献子类	Article
英文摘要	Van der Waals (vdW) heterostructures of transition-metal dichalcogenide (TMD) semiconductors are central not only for fundamental science, but also for electro-and optical-device technologies where the interfacial charge transfer is a key factor. Ultrafast interfacial charge dynamics has been intensively studied, however, the atomic scale insights into the effects of the electron-phonon (e-p) coupling are still lacking. In this paper, using time dependent ab initio nonadiabatic molecular dynamics, we study the ultrafast interfacial charge transfer dynamics of two different TMD heterostructures MoS2/WS2 and MoSe2/WSe2, which have similar band structures but different phonon frequencies. We found that MoSe2/WSe2 has softer phonon modes compared toMoS(2)/WS2, and thus phonon-coupled charge oscillation can be excited with sufficient phonon excitations at room temperature. In contrast, for MoS2/WS2, phonon-coupled interlayer charge oscillations are not easily excitable. Our study provides an atomic level understanding on how the phonon excitation and e-p coupling affect the interlayer charge transfer dynamics, which is valuable for both the fundamental understanding of ultrafast dynamics at vdW hetero-interfaces and the design of novel quasi-two-dimensional devices for optoelectronic and photovoltaic applications.
WOS关键词	TRANSITION-METAL DICHALCOGENIDES ; INITIO MOLECULAR-DYNAMICS ; AUGMENTED-WAVE METHOD ; LAYERED MATERIALS ; EXCITON DYNAMICS ; PYXAID PROGRAM ; BAND-GAPS ; ENERGY ; SEMICONDUCTOR ; LIGHT
WOS研究方向	Physics
语种	英语
出版者	AMER PHYSICAL SOC
WOS记录号	WOS:000432966100010
资助机构	NSFC(11620101003 ; National Key Basic Research Program of China(2016YFA0200604 ; Fundamental Research Funds for the Central Universities(WK3510000005) ; University of Pittsburgh ; US National Science Foundation(CHE-1565704) ; DOE Office of Biological and Environmental Research ; USTC supercomputing center ; 11704363 ; 2017YFA0204904) ; 21421063)
内容类型	期刊论文
源URL	[http://ir.qibebt.ac.cn/handle/337004/11449]
专题	中国科学院青岛生物能源与过程研究所
通讯作者	Zhao, Jin
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.Chinese Acad Sci, Qingdao Inst Bioenergy & Bioproc Technol, Key Lab Biobased Mat, Qingdao 266101, Shandong, Peoples R China 5.Univ Southern Calif, Dept Chem, Los Angeles, CA 90089 USA 6.Univ Southern Calif, Dept Phys & Astron, Los Angeles, CA 90089 USA 7.Univ Pittsburgh, Dept Mech Engn & Mat Sci, Pittsburgh, PA 15261 USA 8.Univ Pittsburgh, Dept Phys & Astron, Pittsburgh, PA 15260 USA 9.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,Xie, Yu,Lan, Zhenggang,et al. Phonon-coupled ultrafast interlayer charge oscillation at van der Waals heterostructure interfaces[J]. PHYSICAL REVIEW B,2018,97(20).
APA	Zheng, Qijing,Xie, Yu,Lan, Zhenggang,Prezhdo, Oleg V.,Saidi, Wissam A.,&Zhao, Jin.(2018).Phonon-coupled ultrafast interlayer charge oscillation at van der Waals heterostructure interfaces.PHYSICAL REVIEW B,97(20).
MLA	Zheng, Qijing,et al."Phonon-coupled ultrafast interlayer charge oscillation at van der Waals heterostructure interfaces".PHYSICAL REVIEW B 97.20(2018).