Role of van der Waals interaction in enhancing the photon absorption capability of the MoS2/2D heterostructure

van der Waals (vdW) interaction-based heterostructures are known for enhanced photon absorption. However, the origin of these phenomena is not yet completely understood. In this work, using first-principles calculations, we provide a comprehensive study to show the effect of vdW interactions on the...

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Bibliographic Details
Published in:Physical chemistry chemical physics : PCCP 2020, Vol.22 (5), p.2775-2782
Main Authors: Saini, Himanshu, Jyothirmai, M V, Waghmare, Umesh V, Thapa, Ranjit
Format: Article
Language:English
Subjects:
Charge density
Energy conversion efficiency
First principles
Graphene
Heterojunctions
Heterostructures
Linearity
Molybdenum disulfide
Optical properties
Phosphorene
Photon absorption
Photons
Photovoltaic cells
Qualitative analysis
Solar cells
Two dimensional materials
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Summary:van der Waals (vdW) interaction-based heterostructures are known for enhanced photon absorption. However, the origin of these phenomena is not yet completely understood. In this work, using first-principles calculations, we provide a comprehensive study to show the effect of vdW interactions on the optical and electrical characteristics of the device and its origin. Herein, MoS2/2D (where 2D varies as graphene, black and blue phosphorene, and InSe) vdW heterojunctions are considered as model structures. The change in the band gap of the heterostructures is because of hybridisation and the non-linearity of the exchange–correlation functional. Hybridisation is correlated with strain and the difference in interstitial potential between layers of the heterostructure and the vacuum level. Significantly, the estimated values of energy conversion efficiency are high in the case of MoS2/InSe and MoS2/BlackP vdW heterostructures as compared to MoS2/GR and MoS2/BlueP, suggesting their potential application in efficient and atomically thick excitonic solar cell devices.
ISSN:1463-9076
1463-9084
DOI:10.1039/c9cp05782j