From Cubic to Hexagonal: Electronic Trends across Metal Halide Perovskite Polytypes

1Citations
Citations of this article
10Readers
Mendeley users who have this article in their library.

This article is free to access.

Abstract

Polytypes formed during the growth of metal halide perovskites can give rise to the formation of face-sharing sequences in corner-sharing octahedral networks. Here, the electronic influences of such structures, including the 6H and 12R phases, are found to be correlated with the fraction and stacking sequence of the face-sharing layers. The band gaps of polytypes feature a characteristic evolution from indirect to direct from pure hexagonal (2H) to cubic (3C) phases. Rather than arising from orbital mixing at the atomic level, a large band gap bowing of 1.96 eV in the CsPbI3 family was attributed to the long-range electronic interaction between octahedral building blocks. While retaining a high carrier velocity (∼2 × 105 m s-1), Fermi surface analysis further revealed a decrease of dimensionality from 3D to 2D in frequently observed polytypes, indicating a carrier blocking and anisotropic transport effect of hexagonal impurity phases, with consequences for their applications in solar cells and other optoelectronic devices.

Cite

CITATION STYLE

APA

Li, Z., Park, J. S., Ganose, A. M., & Walsh, A. (2023). From Cubic to Hexagonal: Electronic Trends across Metal Halide Perovskite Polytypes. Journal of Physical Chemistry C, 127(26), 12695–12701. https://doi.org/10.1021/acs.jpcc.3c01232

Register to see more suggestions

Mendeley helps you to discover research relevant for your work.

Already have an account?

Save time finding and organizing research with Mendeley

Sign up for free