Issue 14, 2018

First-principles insights into tin-based two-dimensional hybrid halide perovskites for photovoltaics

Abstract

The two-dimensional (2D) hybrid halide perovskites have recently attracted attention due to their excellent photovoltaic performance. In comparison to their three-dimensional (3D) analogues, they show superior long-term durability and moisture tolerance. Meanwhile, their layered topology offers greater flexibility for electronic structure tuning. To date, most devices containing 2D perovskites have been based on Pb, which presents environment concerns and a possible roadblock to commercialisation due to its toxicity. The development of lead-free alternatives is therefore immensely important to facilitate the uptake of perovskite-based photovoltaics. Herein, we investigate the geometrical, electronic and optical properties of the semiconducting 2D tin perovskites (CH3(CH2)3NH3)2(CH3NH3)n−1SnnI3n+1 (n = 1, 2 and 3), using relativistic hybrid density functional theory calculations. We demonstrate that the band gaps of the series decrease with increasing perovskite-like layer thickness, from 1.85 eV (n = 1) to 1.38 eV (n = 3). We find strong and broad optical absorption across the series, in addition to small effective masses of electrons and holes in the laminar plane. The n = 3 composition displays a high spectroscopic limited maximum efficiency of 24.6%. Our results indicate this series of homologous 2D tin halide perovskites are a promising class of stable and efficient light-absorbing materials for photovoltaics.

Graphical abstract: First-principles insights into tin-based two-dimensional hybrid halide perovskites for photovoltaics

Supplementary files

Article information

Article type
Paper
Submitted
23 Jan 2018
Accepted
23 Feb 2018
First published
13 Mar 2018
This article is Open Access
Creative Commons BY license

J. Mater. Chem. A, 2018,6, 5652-5660

First-principles insights into tin-based two-dimensional hybrid halide perovskites for photovoltaics

Z. Wang, Alex M. Ganose, C. Niu and D. O. Scanlon, J. Mater. Chem. A, 2018, 6, 5652 DOI: 10.1039/C8TA00751A

This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. You can use material from this article in other publications without requesting further permissions from the RSC, provided that the correct acknowledgement is given.

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