InSe/Te van der Waals Heterostructure as a High-Efficiency Solar Cell from Computational Screening

Zechen Ma; Ruifeng Li; Rui Xiong; Yinggan Zhang; Chao Xu; Cuilian Wen; Baisheng Sa

doi:10.3390/ma14143768

InSe/Te van der Waals Heterostructure as a High-Efficiency Solar Cell from Computational Screening

Materials (Basel). 2021 Jul 6;14(14):3768. doi: 10.3390/ma14143768.

Authors

Zechen Ma¹, Ruifeng Li¹, Rui Xiong¹, Yinggan Zhang², Chao Xu³, Cuilian Wen¹, Baisheng Sa¹

Affiliations

¹ Multiscale Computational Materials Facility, and Key Laboratory of Eco-Materials Advanced Technology, College of Materials Science and Engineering, Fuzhou University, Fuzhou 350100, China.
² College of Materials, Xiamen University, Xiamen 361005, China.
³ Xiamen Talentmats New Materials Science & Technology Co., Ltd., Xiamen 361015, China.

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 MX_A (M = Al, Ga, In and X_A = S, Se, Te) and elementary group VI X_B (X_B = 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.

Keywords: InSe; first-principle calculations; solar cell; tellurene; van der Waals heterostructure.

Abstract

Grants and funding