标题:Unraveling the Mechanism of Photoinduced Charge-Transfer Process in Bilayer Heterojunction
作者:Jin, Hao; Li, Jianwei; Wei, Yadong; Dai, Ying; Guo, Hong
作者机构:[Jin, Hao; Li, Jianwei; Wei, Yadong; Guo, Hong] Shenzhen Univ, Coll Phys & Energy, Shenzhen Key Lab Adv Thin Films & Applicat, Shenzhen 518060, People 更多
通讯作者:Wei, Yadong
通讯作者地址:[Wei, YD]Shenzhen Univ, Coll Phys & Energy, Shenzhen Key Lab Adv Thin Films & Applicat, Shenzhen 518060, Peoples R China.
来源:ACS APPLIED MATERIALS & INTERFACES
出版年:2018
卷:10
期:30
页码:25401-25408
DOI:10.1021/acsami.8b07138
关键词:Two-dimensional heterostructure; solar cell; charge-transfer dynamics;; built-in electric field; type-II band alignment; Z-scheme
摘要:Charge transfer is a fundamental process that determines the performance of solar cell devices. Although great efforts have been made, the detailed mechanism of charge-transfer process across the two-dimensional van der Waals (vdW) heterostructure remains elusive. Here, on the basis of the ab initio nonadiabatic molecular dynamics simulation, we model the photoinduced charge-transfer dynamics at the InSe/InTe vdW heterostructures. Our results show that carriers can follow either the R-scheme or Z-scheme transfer path, depending on the coupling between the interlayer states at the band-edge positions. In addition, the charge-transfer dynamics can be effectively controlled by the external parameters, such as strains and interlayer stacking configurations. The predicated electron-hole recombination lifetime in the R-scheme transfer path is up to 1.4 ns, whereas it is shortened to 1.2 ps in the Z-scheme transfer path. The proposed R-scheme and Z-scheme are further verified by the quantum transport simulations on the basis of the density functional theory (DFT) method combined with nonequilibrium Green's functions (NEGF-DFT). The analysis reveals that the system dominated by the Z-scheme shows better performance, which can be attributed to the built-in electric field that facilitates the charge transfer. Our work may pave the way for the designing of next-generation devices for light detecting and harvesting.
收录类别:EI;SCOPUS;SCIE
资源类型:期刊论文
原文链接:https://www.scopus.com/inward/record.uri?eid=2-s2.0-85049861178&doi=10.1021%2facsami.8b07138&partnerID=40&md5=0a6d038b1df6b4ebe3c22002a90386a5
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