High-Throughput Computational Screening of Vertical 2D van der Waals Heterostructures for High-efficiency Excitonic Solar Cells

Jiajun Linghu; Tong Yang; Yongzheng Luo; Ming Yang; Jun Zhou; Lei Shen; Yuan Ping Feng

doi:10.1021/acsami.8b09454

High-Throughput Computational Screening of Vertical 2D van der Waals Heterostructures for High-efficiency Excitonic Solar Cells

ACS Appl Mater Interfaces. 2018 Sep 26;10(38):32142-32150. doi: 10.1021/acsami.8b09454. Epub 2018 Sep 14.

Authors

Jiajun Linghu^{1

2}, Tong Yang², Yongzheng Luo², Ming Yang³, Jun Zhou², Lei Shen⁴, Yuan Ping Feng^{2

5}

Affiliations

¹ Department of Applied Physics , Chang'an University , 710064 Xi'an , China.
² Department of Physics , National University of Singapore , 2 Science Drive 3 , 117551 Singapore , Singapore.
³ Institute of Materials Research and Engineering, A*-STAR , 2 Fusionopolis Way , 138634 Singapore , Singapore.
⁴ Department of Mechanical Engineering , National University of Singapore , 9 Engineering Drive 1 , 117575 Singapore , Singapore.
⁵ Centre for Advanced 2D Materials , National University of Singapore , 6 Science Drive 2 , 117546 Singapore , Singapore.

PMID: 30178655
DOI: 10.1021/acsami.8b09454

Abstract

As an effort to identify van der Waals heterostructures for efficient excitonic solar cell application, high-throughput computational screening was carried out to study the band alignments of 1540 vertical heterostructures formed by 56 two-dimensional semiconducting/insulating materials. More than 90 heterostructures with estimated power conversion efficiency (PCE) higher than 15% have been identified, of which 17 heterostructures are predicted to have PCE higher than the best value (20%) reported or proposed in the literature.

Keywords: excitonic solar cells; high-throughput computational screening; power conversion efficiency; two-dimensional materials; type II heterostructure.