2D layered BP/InSe and BP/Janus In2SeX (X = S or Te) type-II van der Waals heterostructures for photovoltaics: insight from first-principles calculations

Constructing van der Waals (vdW) heterostructures provides an effective and feasible method for 2D materials to improve their properties and extend their possible applications. Using first-principles calculations, we explored the atomic and electronic structures of Janus In2SeX (X = S or Te) and rev...

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Bibliographic Details
Published in:Physical chemistry chemical physics : PCCP 2023-07, Vol.25 (26), p.17360-17369
Main Authors: Cheng, Kai, Xu, Jinke, Guo, Xu, Guo, Sandong, Su, Yan
Format: Article
Language:English
Subjects:
Alignment
Dipoles
Electric fields
Electromagnetic absorption
Energy conversion efficiency
First principles
Heterostructures
Indium selenides
Mathematical analysis
Monolayers
Photovoltaic cells
Two dimensional materials
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Summary:Constructing van der Waals (vdW) heterostructures provides an effective and feasible method for 2D materials to improve their properties and extend their possible applications. Using first-principles calculations, we explored the atomic and electronic structures of Janus In2SeX (X = S or Te) and revealed the existence of a vertical internal intrinsic electric field in these Janus monolayers. Then, we stacked the pristine InSe and Janus In2SeX (X = S or Te) with black phosphorus (BP) vertically to construct vdW heterostructures with a mismatch of less than 5% and systematically investigated their interface atomic structures and possible applications in photovoltaics. The calculation results reveal that the constructed vdW heterostructures can be synthesized experimentally, and the type-II band alignment can be found in all vdW heterostructures, which is independent of the internal electric field of Janus monolayers, the built-in dipole at the interface between two domains, and the number of layers. In addition, the vdW heterostructures show stronger light absorption compared to monolayer individuals, and the type-II band alignment can help the photo-excited carriers to separate and achieve an excellent photovoltaic power conversion efficiency of up to about 21% in these heterostructures. These extraordinary results suggest that these vdW heterostructures have great potential for more efficient solar photovoltaic applications.
ISSN:1463-9076
1463-9084
DOI:10.1039/d3cp01290e