Formation of Near-IR Excitons in Low-Dimensional CuSbS2

Kevin M. Conley; Caterina Cocchi; Tapio Ala-Nissila

doi:10.1021/acs.jpcc.1c06530

Formation of Near-IR Excitons in Low-Dimensional CuSbS₂

Kevin M. Conley, Caterina Cocchi, Tapio Ala-Nissila^*

^*Corresponding author for this work

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Abstract

The electronic and optical properties of low-dimensional semiconductors are typically quite different from those of their bulk counterparts. Yet, the optical gap of two-dimensional copper antimony disulfide (CuSbS₂) does not dramatically change with decreasing thickness of the material. The absorption onset remains at about 1.5 eV in the monolayer, bilayer, and bulk materials. Using density functional theory and many-body perturbation theory, we rationalize this behavior through the interplay of quantum confinement, electron-hole interactions, and the formation of surface states. Specifically, the spatial confinement in thin layers induces strongly bound optical transitions in the near-infrared region. Our results explain the optical properties in copper antimony disulfide platelets of varying thickness and set these materials as potential candidates for novel photovoltaic devices and near-infrared sensors.

Original language	English
Pages (from-to)	21087–21092
Number of pages	6
Journal	Journal of Physical Chemistry C
Volume	125
Issue number	38
Early online date	20 Sept 2021
DOIs	https://doi.org/10.1021/acs.jpcc.1c06530
Publication status	Published - 30 Sept 2021
MoE publication type	A1 Journal article-refereed

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CHEM_Conley_et_al_Formation_of_Near-IR_Excitons_2021_J_Phys_Chem_CFinal published version, 3.94 MBLicence: CC BY

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title = "Formation of Near-IR Excitons in Low-Dimensional CuSbS2",

abstract = "The electronic and optical properties of low-dimensional semiconductors are typically quite different from those of their bulk counterparts. Yet, the optical gap of two-dimensional copper antimony disulfide (CuSbS2) does not dramatically change with decreasing thickness of the material. The absorption onset remains at about 1.5 eV in the monolayer, bilayer, and bulk materials. Using density functional theory and many-body perturbation theory, we rationalize this behavior through the interplay of quantum confinement, electron-hole interactions, and the formation of surface states. Specifically, the spatial confinement in thin layers induces strongly bound optical transitions in the near-infrared region. Our results explain the optical properties in copper antimony disulfide platelets of varying thickness and set these materials as potential candidates for novel photovoltaic devices and near-infrared sensors. ",

author = "Conley, {Kevin M.} and Caterina Cocchi and Tapio Ala-Nissila",

note = "Funding Information: This work was performed as part of the Academy of Finland RADDESS project 314488 and QTF Centre of Excellence program (project 312298) (KC, TAN). We acknowledge computational resources provided by the CSC – IT Center for Science (Finland) and by the Aalto Science-IT project (Aalto University School of Science). The work was supported in part by the High Performance Computing Centre Stuttgart (HLRS) and HPC-Europa3. C.C. acknowledges financial support from the German Research Foundation, project number 182087777 (CRC 951), from the German Federal Ministry of Education and Research (Professorinnen programm III), and from the State of Lower Saxony (Professorinnen f{\"u}r Niedersachsen). Publisher Copyright: {\textcopyright} 2021 The Authors. Published by American Chemical Society.",

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AU - Ala-Nissila, Tapio

N1 - Funding Information: This work was performed as part of the Academy of Finland RADDESS project 314488 and QTF Centre of Excellence program (project 312298) (KC, TAN). We acknowledge computational resources provided by the CSC – IT Center for Science (Finland) and by the Aalto Science-IT project (Aalto University School of Science). The work was supported in part by the High Performance Computing Centre Stuttgart (HLRS) and HPC-Europa3. C.C. acknowledges financial support from the German Research Foundation, project number 182087777 (CRC 951), from the German Federal Ministry of Education and Research (Professorinnen programm III), and from the State of Lower Saxony (Professorinnen für Niedersachsen). Publisher Copyright: © 2021 The Authors. Published by American Chemical Society.

PY - 2021/9/30

Y1 - 2021/9/30

N2 - The electronic and optical properties of low-dimensional semiconductors are typically quite different from those of their bulk counterparts. Yet, the optical gap of two-dimensional copper antimony disulfide (CuSbS2) does not dramatically change with decreasing thickness of the material. The absorption onset remains at about 1.5 eV in the monolayer, bilayer, and bulk materials. Using density functional theory and many-body perturbation theory, we rationalize this behavior through the interplay of quantum confinement, electron-hole interactions, and the formation of surface states. Specifically, the spatial confinement in thin layers induces strongly bound optical transitions in the near-infrared region. Our results explain the optical properties in copper antimony disulfide platelets of varying thickness and set these materials as potential candidates for novel photovoltaic devices and near-infrared sensors.

AB - The electronic and optical properties of low-dimensional semiconductors are typically quite different from those of their bulk counterparts. Yet, the optical gap of two-dimensional copper antimony disulfide (CuSbS2) does not dramatically change with decreasing thickness of the material. The absorption onset remains at about 1.5 eV in the monolayer, bilayer, and bulk materials. Using density functional theory and many-body perturbation theory, we rationalize this behavior through the interplay of quantum confinement, electron-hole interactions, and the formation of surface states. Specifically, the spatial confinement in thin layers induces strongly bound optical transitions in the near-infrared region. Our results explain the optical properties in copper antimony disulfide platelets of varying thickness and set these materials as potential candidates for novel photovoltaic devices and near-infrared sensors.

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Formation of Near-IR Excitons in Low-Dimensional CuSbS₂

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Novel measurement and sensing technologies for thermal radiation of unwanted fires

Finnish Centre of Excellence in Quantum Technology

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Formation of Near-IR Excitons in Low-Dimensional CuSbS2

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Novel measurement and sensing technologies for thermal radiation of unwanted fires

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Formation of Near-IR Excitons in Low-Dimensional CuSbS₂