Unraveling energy and charge transfer in type-II van der Waals heterostructures

Abstract Recent experiments observed significant energy transfer in type-II van der Waals (vdW) heterostructures, such as WS2/MoSe2, which is surprising due to their staggered band alignment and weak spectral overlap. In this work, we carry out first-principles calculations to shed light on energy a...

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Autores principales:	Junyi Liu, Zi Li, Xu Zhang, Gang Lu
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Materials of engineering and construction. Mechanics of materials TA401-492 Computer software QA76.75-76.765
Acceso en línea:	https://doaj.org/article/9061a40fd310469196eeae6560477865
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spelling	oai:doaj.org-article:9061a40fd310469196eeae65604778652021-12-05T12:10:18ZUnraveling energy and charge transfer in type-II van der Waals heterostructures10.1038/s41524-021-00663-w2057-3960https://doaj.org/article/9061a40fd310469196eeae65604778652021-11-01T00:00:00Zhttps://doi.org/10.1038/s41524-021-00663-whttps://doaj.org/toc/2057-3960Abstract Recent experiments observed significant energy transfer in type-II van der Waals (vdW) heterostructures, such as WS2/MoSe2, which is surprising due to their staggered band alignment and weak spectral overlap. In this work, we carry out first-principles calculations to shed light on energy and charge transfer in WS2/MoSe2 heterostructure. Incorporating excitonic effect in nonadiabatic electronic dynamics, our first-principles calculations uncover a two-step process in competing energy and charge transfer, unravel their relative efficiencies and explore the means to control their competition. While both Dexter and Förster mechanisms can be responsible for energy transfer, they are shown to operate at different conditions. The excitonic effect is revealed to drive ultrafast energy and charge transfer in type-II WS2/MoSe2 heterostructure. Our work provides a comprehensive picture of exciton dynamics in vdW heterostructures and paves the way for rational design of novel vdW heterostructures for optoelectronic and photovoltaic applications.Junyi LiuZi LiXu ZhangGang LuNature PortfolioarticleMaterials of engineering and construction. Mechanics of materialsTA401-492Computer softwareQA76.75-76.765ENnpj Computational Materials, Vol 7, Iss 1, Pp 1-9 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Materials of engineering and construction. Mechanics of materials TA401-492 Computer software QA76.75-76.765
spellingShingle	Materials of engineering and construction. Mechanics of materials TA401-492 Computer software QA76.75-76.765 Junyi Liu Zi Li Xu Zhang Gang Lu Unraveling energy and charge transfer in type-II van der Waals heterostructures
description	Abstract Recent experiments observed significant energy transfer in type-II van der Waals (vdW) heterostructures, such as WS2/MoSe2, which is surprising due to their staggered band alignment and weak spectral overlap. In this work, we carry out first-principles calculations to shed light on energy and charge transfer in WS2/MoSe2 heterostructure. Incorporating excitonic effect in nonadiabatic electronic dynamics, our first-principles calculations uncover a two-step process in competing energy and charge transfer, unravel their relative efficiencies and explore the means to control their competition. While both Dexter and Förster mechanisms can be responsible for energy transfer, they are shown to operate at different conditions. The excitonic effect is revealed to drive ultrafast energy and charge transfer in type-II WS2/MoSe2 heterostructure. Our work provides a comprehensive picture of exciton dynamics in vdW heterostructures and paves the way for rational design of novel vdW heterostructures for optoelectronic and photovoltaic applications.
format	article
author	Junyi Liu Zi Li Xu Zhang Gang Lu
author_facet	Junyi Liu Zi Li Xu Zhang Gang Lu
author_sort	Junyi Liu
title	Unraveling energy and charge transfer in type-II van der Waals heterostructures
title_short	Unraveling energy and charge transfer in type-II van der Waals heterostructures
title_full	Unraveling energy and charge transfer in type-II van der Waals heterostructures
title_fullStr	Unraveling energy and charge transfer in type-II van der Waals heterostructures
title_full_unstemmed	Unraveling energy and charge transfer in type-II van der Waals heterostructures
title_sort	unraveling energy and charge transfer in type-ii van der waals heterostructures
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/9061a40fd310469196eeae6560477865
work_keys_str_mv	AT junyiliu unravelingenergyandchargetransferintypeiivanderwaalsheterostructures AT zili unravelingenergyandchargetransferintypeiivanderwaalsheterostructures AT xuzhang unravelingenergyandchargetransferintypeiivanderwaalsheterostructures AT ganglu unravelingenergyandchargetransferintypeiivanderwaalsheterostructures
_version_	1718372205025296384

Unraveling energy and charge transfer in type-II van der Waals heterostructures

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