Computational discovery of PtS 2 /GaSe van der Waals heterostructure for solar energy applications

2D van der Waals (vdW) heterostructures as potential materials for solar energy-related applications have been brought to the forefront for researchers. Here, by employing first-principles calculations, we proposed that the PtS 2 /GaSe vdW heterostructure is a distinguished candidate for photocataly...

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Veröffentlicht in:Physical chemistry chemical physics : PCCP 2021-09, Vol.23 (36), p.20163-20173
Hauptverfasser: Xiong, Rui, Hu, Rong, Zhang, Yinggan, Yang, Xuhui, Lin, Peng, Wen, Cuilian, Sa, Baisheng, Sun, Zhimei
Format: Artikel
Sprache:eng
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Zusammenfassung:2D van der Waals (vdW) heterostructures as potential materials for solar energy-related applications have been brought to the forefront for researchers. Here, by employing first-principles calculations, we proposed that the PtS 2 /GaSe vdW heterostructure is a distinguished candidate for photocatalytic water splitting and solar cells. It is shown that the PtS 2 /GaSe heterostructure exhibits high thermal stability with an indirect band gap of 1.81 eV. We further highlighted the strain induced type-V to type-II band alignment transitions and band gap variations in PtS 2 /GaSe heterostructures. More importantly, the outstanding absorption coefficients in the visible light region and high carrier mobility further guarantee the photo energy conversion efficiency of PtS 2 /GaSe heterostructures. Interestingly, the natural type-V band alignments of PtS 2 /GaSe heterostructures are appropriate for the redox potential of water. On the other hand, the power conversion efficiency of ZnO/(PtS 2 /GaSe heterostructure)/CIGS (copper indium gallium diselenide) solar cells can achieve ∼17.4%, which can be further optimized up to ∼18.5% by increasing the CIGS thickness. Our present study paves the way for facilitating the potential application of vdW heterostructures as a promising photocatalyst for water splitting as well as the buffer layer for solar cells.
ISSN:1463-9076
1463-9084
DOI:10.1039/D1CP02436A