Element-specific investigations of ultrafast dynamics in photoexcited Cu2ZnSnS4 nanoparticles in solution

Christian Rein; Jens Uhlig; David Carrasco de Busturia; Khadijeh Khalili; Anders Skovbo Gertsen; Asbjørn Meldgaard Moltke; Xiaoyi Zhang; Tetsuo Katayama; Juan Maria García Lastra; Martin Meedom Nielsen; Shin-Ichi Adachi; Kristoffer Haldrup; Jens Wenzel Andreasen

doi:10.1063/4.0000055

Element-specific investigations of ultrafast dynamics in photoexcited Cu2ZnSnS4 nanoparticles in solution

Christian Rein, Jens Uhlig, David Carrasco de Busturia, Khadijeh Khalili, Anders Skovbo Gertsen, Asbjørn Meldgaard Moltke, Xiaoyi Zhang, Tetsuo Katayama, Juan Maria García Lastra, Martin Meedom Nielsen, Shin-Ichi Adachi, Kristoffer Haldrup, Jens Wenzel Andreasen^*

^*Corresponding author for this work

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Abstract

Ultrafast, light-induced dynamics in copper–zinc–tin–sulfide (CZTS) photovoltaic nanoparticles are investigated through a combination of optical and x-ray transient absorption spectroscopy. Laser-pump, x-ray-probe spectroscopy on a colloidal CZTS nanoparticle ink yields element-specificity, which reveals a rapid photo-induced shift of electron density away from Cu-sites, affecting the molecular orbital occupation and structure of CZTS. We observe the formation of a stable charge-separated and thermally excited structure, which persists for nanoseconds and involves an increased charge density at the Zn sites. Combined with density functional theory calculations, the results provide new insight into the structural and electronic dynamics of CZTS absorbers for solar cells.

Original language	English
Article number	024501
Journal	Structural Dynamics
Volume	8
Issue number	2
ISSN	2329-7778
DOIs	https://doi.org/10.1063/4.0000055
Publication status	Published - 2021

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Rein, C., Uhlig, J., Carrasco de Busturia, D., Khalili, K., Gertsen, A. S., Moltke, A. M., Zhang, X., Katayama, T., García Lastra, J. M., Nielsen, M. M., Adachi, S-I., Haldrup, K., & Andreasen, J. W. (2021). Element-specific investigations of ultrafast dynamics in photoexcited Cu2ZnSnS4 nanoparticles in solution. Structural Dynamics, 8(2), [024501]. https://doi.org/10.1063/4.0000055

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title = "Element-specific investigations of ultrafast dynamics in photoexcited Cu2ZnSnS4 nanoparticles in solution",

abstract = "Ultrafast, light-induced dynamics in copper–zinc–tin–sulfide (CZTS) photovoltaic nanoparticles are investigated through a combination of optical and x-ray transient absorption spectroscopy. Laser-pump, x-ray-probe spectroscopy on a colloidal CZTS nanoparticle ink yields element-specificity, which reveals a rapid photo-induced shift of electron density away from Cu-sites, affecting the molecular orbital occupation and structure of CZTS. We observe the formation of a stable charge-separated and thermally excited structure, which persists for nanoseconds and involves an increased charge density at the Zn sites. Combined with density functional theory calculations, the results provide new insight into the structural and electronic dynamics of CZTS absorbers for solar cells.",

author = "Christian Rein and Jens Uhlig and {Carrasco de Busturia}, David and Khadijeh Khalili and Gertsen, {Anders Skovbo} and Moltke, {Asbj{\o}rn Meldgaard} and Xiaoyi Zhang and Tetsuo Katayama and {Garc{\'i}a Lastra}, {Juan Maria} and Nielsen, {Martin Meedom} and Shin-Ichi Adachi and Kristoffer Haldrup and Andreasen, {Jens Wenzel}",

year = "2021",

doi = "10.1063/4.0000055",

language = "English",

volume = "8",

journal = "Structural Dynamics",

issn = "2329-7778",

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T1 - Element-specific investigations of ultrafast dynamics in photoexcited Cu2ZnSnS4 nanoparticles in solution

AU - Rein, Christian

AU - Uhlig, Jens

AU - Carrasco de Busturia, David

AU - Khalili, Khadijeh

AU - Gertsen, Anders Skovbo

AU - Moltke, Asbjørn Meldgaard

AU - Zhang, Xiaoyi

AU - Katayama, Tetsuo

AU - García Lastra, Juan Maria

AU - Nielsen, Martin Meedom

AU - Adachi, Shin-Ichi

AU - Haldrup, Kristoffer

AU - Andreasen, Jens Wenzel

PY - 2021

Y1 - 2021

N2 - Ultrafast, light-induced dynamics in copper–zinc–tin–sulfide (CZTS) photovoltaic nanoparticles are investigated through a combination of optical and x-ray transient absorption spectroscopy. Laser-pump, x-ray-probe spectroscopy on a colloidal CZTS nanoparticle ink yields element-specificity, which reveals a rapid photo-induced shift of electron density away from Cu-sites, affecting the molecular orbital occupation and structure of CZTS. We observe the formation of a stable charge-separated and thermally excited structure, which persists for nanoseconds and involves an increased charge density at the Zn sites. Combined with density functional theory calculations, the results provide new insight into the structural and electronic dynamics of CZTS absorbers for solar cells.

AB - Ultrafast, light-induced dynamics in copper–zinc–tin–sulfide (CZTS) photovoltaic nanoparticles are investigated through a combination of optical and x-ray transient absorption spectroscopy. Laser-pump, x-ray-probe spectroscopy on a colloidal CZTS nanoparticle ink yields element-specificity, which reveals a rapid photo-induced shift of electron density away from Cu-sites, affecting the molecular orbital occupation and structure of CZTS. We observe the formation of a stable charge-separated and thermally excited structure, which persists for nanoseconds and involves an increased charge density at the Zn sites. Combined with density functional theory calculations, the results provide new insight into the structural and electronic dynamics of CZTS absorbers for solar cells.

U2 - 10.1063/4.0000055

DO - 10.1063/4.0000055

M3 - Journal article

C2 - 33869663

SN - 2329-7778

VL - 8

JO - Structural Dynamics

JF - Structural Dynamics

IS - 2

M1 - 024501

ER -

Element-specific investigations of ultrafast dynamics in photoexcited Cu2ZnSnS4 nanoparticles in solution

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