Journal
ADVANCED MATERIALS INTERFACES
Volume 6, Issue 24, Pages -Publisher
WILEY
DOI: 10.1002/admi.201901330
Keywords
2D materials; all-inorganic perovskite; first-principles calculations; interface effect; vdW heterostructure
Funding
- National Natural Science Foundation of China (NSFC) [51972266, 51672214, 11304248, 11247230]
- Natural Science Basic Research Plan in Shaanxi Province of China [2014JM1014]
- Shaanxi Provincial Education Department [2013JK0624]
- Fund Program for the Scientific Activities of Selected Returned Overseas Professionals in Shaanxi Province of China
- Youth Bai-Ren (100 Talents Plan) Project in Shaanxi Province of China
- Social Science Project - Henan Provincial Education Department [2017-ZZJH-178]
- Program for Innovative Research Team (in Science and Technology) in University of Henan Province [20IRTSTHN016]
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Different 2D materials can be stacked by the weak van der Waals (vdW) force, forming the vdW heterostructures and devices, which opens a new field of engineering regulation of electronic and optical properties at the atomic level. The asymmetric strain-introduced interface effect is studied on the electronic and optical properties of CsPbI3/SnS vdW heterostructure by employing first-principles calculations. The biaxial strains deriving from the interface mismatch reduce the work function of the monolayer SnS to a low-energy level, and lead to monolayer SnS an indirect-to-direct bandgap transition. The different charge transfer behaviors in the PbI2- (CsI-) surface indicate that monolayer SnS can act as the promising hole- (electron-) transport material of perovskite solar cells (PSCs). Moreover, the interface effect causes the absorption spectrum of the CsPbI3/SnS heterostructure an obvious redshift and enhances its absorption ability, which is more suitable for photovoltaic devices. This work suggests that the strain-introduced interface effect plays a significant role in the interface engineering of the vdW heterostructure between perovskite and 2D materials, which provides a new way to fabricate the high performance perovskite/2D materials heterostructure-based solar cells and optoelectronic devices.
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