Journal
ACS APPLIED MATERIALS & INTERFACES
Volume 15, Issue 47, Pages 54786-54796Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acsami.3c10868
Keywords
photovoltaics; first-principles calculations; van-der-Waals heterostructure; solar energy conversion; optoelectronics
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In this study, a van der Waals heterostructure consisting of isostructural nanoribbons of Sb2S3 and Sb2Se3 is demonstrated to have a direct band gap and a typical type-II band alignment, making it suitable for optoelectronics and solar energy conversion. Optical absorption spectra show broad profiles in the visible and UV ranges for all configurations, indicating their potential for photodevices.
High-performance nanosized optoelectronic devices based on van der Waals (vdW) heterostructures have significant potential for use in a variety of applications. However, the investigation of nanoribbon-based vdW heterostructures are still mostly unexplored. In this study, based on first-principles calculations, we demonstrate that a Sb2S3/Sb2Se3 vdW heterostructure, which is formed by isostructural nanoribbons of stibnite (Sb2S3) and antimonselite (Sb2Se3), possesses a direct band gap with a typical type-II band alignment, which is suitable for optoelectronics and solar energy conversion. Optical absorption spectra show broad profiles in the visible and UV ranges for all of the studied configurations, indicating their suitability for photodevices. Additionally, in 1D nanoribbons, we see sharp peaks corresponding to strongly bound excitons in a fashion similar to that of other quasi-1D systems. The Sb2S3/Sb2Se3 heterostructure is predicted to exhibit a remarkable power conversion efficiency (PCE) of 28.2%, positioning it competitively alongside other extensively studied two-dimensional (2D) heterostructures.
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