Optoelectronic and solar cell applications of Janus monolayers and their van der Waals heterostructures

doi:10.1039/c9cp02648g

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	Optoelectronic and solar cell applications of Janus monolayers and their van der Waals heterostructures
	M.Idrees; H.U.Din; R.Ali; G.Rehman; T.Hussain; C.V.Nguyen
	2019
发表期刊	Physical Chemistry Chemical Physics
ISSN	1463-9076
卷号	21 期号:34 页码:18612-18621
摘要	Janus monolayers and their van der Waals heterostuctures are investigated by hybrid density functional theory calculations. MoSSe, WSSe, MoSeTe and WSeTe are found to be direct band gap semiconductors. External electric fields are used to transform indirect MoSTe and WSTe to direct band gap semiconductors. MoSSe-WSSe, MoSeTe-WSeTe and MoSTe-WSTe vdW heterostructures are also indirect band gap semiconductors with type-II band alignment. Similar to the corresponding monolayers, in some of the above mentioned vdW heterostructures an external electric field and tensile strain can transform indirect to direct band gaps, while sustaining type-II band alignment. Janus monolayers have lower values of the work function (phi) than their vdW heterostructure counterparts. Furthermore, absorption spectra, absorption efficiency, and valence(conduction) band edge potentials are calculated to understand the optical and photocatalytic behavior of these systems. Red and blue shifts are observed in the position of excitonic peaks due to the induced strain in Janus monolayers. Strong device absorption efficiencies (80-90%) are observed for the WSeTe, MoSTe and WSTe monolayers in the visible, infra-red and ultraviolet regions. Energetically favourable band edge positions in Janus monolayers make them suitable for water splitting at zero pH. We find that the MoSSe-WSSe heterostructure and the MoSTe monolayer are promising candidates for water splitting with conduction and valence band edges positioned just outside of the redox interval.
关键词	transition-metal dichalcogenides,electronic-structures,optical-properties,semiconductors,generation,graphene,Chemistry,Physics
DOI	10.1039/c9cp02648g
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收录类别	SCI ; EI
语种	英语
引用统计
文献类型	期刊论文
条目标识符	http://ir.ciomp.ac.cn/handle/181722/63317
专题	中国科学院长春光学精密机械与物理研究所
推荐引用方式 GB/T 7714	M.Idrees,H.U.Din,R.Ali,et al. Optoelectronic and solar cell applications of Janus monolayers and their van der Waals heterostructures[J]. Physical Chemistry Chemical Physics,2019,21(34):18612-18621.
APA	M.Idrees,H.U.Din,R.Ali,G.Rehman,T.Hussain,&C.V.Nguyen.(2019).Optoelectronic and solar cell applications of Janus monolayers and their van der Waals heterostructures.Physical Chemistry Chemical Physics,21(34),18612-18621.
MLA	M.Idrees,et al."Optoelectronic and solar cell applications of Janus monolayers and their van der Waals heterostructures".Physical Chemistry Chemical Physics 21.34(2019):18612-18621.

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