Computational mining of GeH-based Janus III-VI van der Waals heterostructures for solar cell applications

Ruifeng Li; Zhichao Shi; Rui Xiong; Zhou Cui; Yinggan Zhang; Chao Xu; Jingying Zheng; Bo Wu; Baisheng Sa; Cuilian Wen

doi:10.1039/d2cp05669k

Computational mining of GeH-based Janus III-VI van der Waals heterostructures for solar cell applications

Phys Chem Chem Phys. 2023 Mar 1;25(9):6674-6683. doi: 10.1039/d2cp05669k.

Authors

Ruifeng Li¹, Zhichao Shi¹, Rui Xiong¹, Zhou Cui¹, Yinggan Zhang², Chao Xu³, Jingying Zheng¹, Bo Wu¹, Baisheng Sa¹, Cuilian Wen¹

Affiliations

¹ Multiscale Computational Materials Facility, and Key Laboratory of Eco-materials Advanced Technology, College of Materials Science and Engineering, Fuzhou University, Fuzhou, 350100, P. R. China. bssa@fzu.edu.cn.
² College of Materials, Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, Xiamen University, Xiamen, 361005, P. R. China.
³ Xiamen Talentmats New Materials Science & Technology Co., Ltd, Xiamen, 361015, P. R. China.

PMID: 36804667
DOI: 10.1039/d2cp05669k

Abstract

The asymmetrical group III-VI monolayer Janus M₂XY (M = Al, Ga, In; X ≠ Y = S, Se, Te) have attracted widespread attention due to their significant optical absorption properties, which are the potential building blocks for van der Waals (vdW) heterostructure solar cells. In this study, we unraveled an In₂STe/GeH vdW heterostructure as a candidate for solar cells by screening the Janus M₂XY and GeH monolayers on lattice mismatches and electronic band structures based on first-principles calculations. The results highlight that the In₂STe/GeH vdW heterostructure exhibits a type-II band gap of 1.25 eV. The optical absorption curve of the In₂STe/GeH vdW heterostructure indicates that it possesses significant optical absorption properties in the visible and ultraviolet light areas. In addition, we demonstrate that the In₂STe/GeH vdW heterostructure shows high and directionally anisotropic carrier mobility and good stability. Furthermore, strain engineering improves the theoretical power conversion efficiency of the In₂STe/GeH vdW heterostructure up to 19.71%. Our present study will provide an idea for designing Janus M₂XY and GeH monolayer-based vdW heterostructures for solar cell applications.