Abstract
Designing the electronic structures of the van der Waals (vdW) heterostructures to obtain high-efficiency solar cells showed a fascinating prospect. In this work, we screened the potential of vdW heterostructures for solar cell application by combining the group III–VI MXA (M = Al, Ga, In and XA = S, Se, Te) and elementary group VI XB (XB = Se, Te) monolayers based on first-principle calculations. The results highlight that InSe/Te vdW heterostructure presents type-II electronic band structure feature with a band gap of 0.88 eV, where tellurene and InSe monolayer are as absorber and window layer, respectively. Interestingly, tellurene has a 1.14 eV direct band gap to produce the photoexcited electron easily. Furthermore, InSe/Te vdW heterostructure shows remarkably light absorption capacities and distinguished maximum power conversion efficiency (PCE) up to 13.39%. Our present study will inspire researchers to design vdW heterostructures for solar cell application in a purposeful way.
Highlights
(2D) materials with only van der Waals (vdW) interaction in their interlayers but no surface dangling bonds [1], which were widely used in vertical field-effect transistors [2], wearable and biocompatible electronics [3], photodetectors [4], photovoltaics [5,6,7], light-emitting devices (LEDs) [8], and so on
Our results demonstrated that InSe/Te vdW heterostructure shows type-II electronic band structure feature whose tellurene as absorber layer exhibits 1.14 eV direct HSE band gap, exhibiting distinguished light absorption capacities
The first-principles calculations were based on density functional theory (DFT) using the Vienna ab initio simulation package (VASP) [32,33,34,35] in conjunction with the projector augmented wave (PAW) pseudopotentials [32,36]
Summary
Publisher’s Note: MDPI stays neutral with regard to jurisdictional claims in published maps and institutional affiliations. A vdW heterostructure based high-efficiency solar cell consists of two parts: a absorption layer with a small band gap (~1.2–1.6 eV [16]). The high carrier mobility and the direct band gap of the absorption layer that generates photo-generated electrons are beneficial for improving the efficiency of solar cells [14,15]. Finding vdW heterostructures with suitable band gaps and light absorption abilities to obtain high solar energy efficiency is of great interest and importance. Our results demonstrated that InSe/Te vdW heterostructure shows type-II electronic band structure feature whose tellurene as absorber layer exhibits 1.14 eV direct HSE band gap, exhibiting distinguished light absorption capacities. 13.39%, which indicates that InSe/Te vdW heterostructure has great potential for highefficiency solar cells
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