Journal Article

PUBDB-2024-00838

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Selective Interfacial Excited‐State Carrier Dynamics and Efficient Charge Separation in Borophene‐Based Heterostructures

Kang, Y. ; Yang, K. ; Fu, J. ; Wang, Z. ; Li, X. ; Lu, Z. ; Zhang, J. (Corresponding author)Extern* ; Li, H. (Corresponding author) ; Zhang, J. (Corresponding author)Extern* ; Ma, W. (Corresponding author)Extern*

2024
Wiley-VCH Weinheim

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Please use a persistent id in citations: doi:10.1002/adma.202307591

Abstract: Borophene-based van der Waals heterostructures have demonstrated enormous potential in the realm of optoelectronic and photovoltaic devices, which has sparked a wide range of interest. However, a thorough understanding of the microscopic excited-state electronic dynamics at interfaces is lacking, which is essential for determining the macroscopic optoelectronic and photovoltaic performance of borophene-based devices. In this study, photoexcited carrier dynamics of $β_{12}$, $χ_3$, and $α$΄ borophene/MoS$_2$ heterostructures are systematically studied based on time-domain nonadiabatic molecular dynamics simulations. Different Schottky contacts are found in borophene/semiconductor heterostructures. The interplay between Schottky barriers, electronic coupling, and the involvement of different phonon modes collectively contribute to the unique carrier dynamics in borophene-based heterostructures. The diverse borophene allotropes within the heterostructures exhibit distinct and selective carrier transfer behaviors on an ultrafast timescale: electrons tunnel into α΄ borophene with an ultrafast transfer rate (≈29 fs) in $α$΄/MoS$_2$ heterostructures, whereas $β_{12}$ borophene only allows holes to migrate with a lifetime of 176 fs. The feature enables efficient charge separation and offers promising avenues for applications in optoelectronic and photovoltaic devices. This study provides insight into the interfacial carrier dynamics in borophene-based heterostructures, which is helpful in further design of advanced 2D boron-based optoelectronic and photovoltaic devices.

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Contributing Institute(s):

1. Forschungsgruppe für strukturelle Dynamik (MPSD)

Research Program(s):

1. 899 - ohne Topic (POF4-899) (POF4-899)

Experiment(s):

1. No specific instrument

Appears in the scientific report 2024

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Database coverage:
; Clarivate Analytics Master Journal List ; Current Contents - Engineering, Computing and Technology ; Current Contents - Physical, Chemical and Earth Sciences ; DEAL Wiley ; Essential Science Indicators ; IF >= 25 ; JCR ; Nationallizenz ; SCOPUS ; Science Citation Index Expanded ; Web of Science Core Collection

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