Organic–inorganic hybrid perovskites have emerged as the most promising material in the development of next-generation solar cells. However, the stability of these materials exemplified by CH3NH3PbI3 is the most pressing challenge; it readily decomposes when exposed to moisture. Here, we show how one can use a particular type of cluster ions, known as pseudohalides, to enhance the water resistance of the hybrid perovskite, while maintaining its favorable electronic properties. Starting with a simple physical model, we propose a new class of water-resistant hybrid perovskites as solar-cell absorbers based on the cluster ions by using DFT calculations and ab initio molecular dynamics. Limitations of applying the currently known pseudohalides for our purpose are also discussed.
%0 Journal Article
%1 doi:10.1021/acs.jpclett.7b01529
%A Fang, Hong
%A Jena, Puru
%D 2017
%J The Journal of Physical Chemistry Letters
%K DFT calculation perovskite waterresistant
%N 0
%P 3726-3733
%R 10.1021/acs.jpclett.7b01529
%T Atomic-Level Design of Water-Resistant Hybrid Perovskites for Solar Cells by Using Cluster Ions
%U http://dx.doi.org/10.1021/acs.jpclett.7b01529
%V 0
%X Organic–inorganic hybrid perovskites have emerged as the most promising material in the development of next-generation solar cells. However, the stability of these materials exemplified by CH3NH3PbI3 is the most pressing challenge; it readily decomposes when exposed to moisture. Here, we show how one can use a particular type of cluster ions, known as pseudohalides, to enhance the water resistance of the hybrid perovskite, while maintaining its favorable electronic properties. Starting with a simple physical model, we propose a new class of water-resistant hybrid perovskites as solar-cell absorbers based on the cluster ions by using DFT calculations and ab initio molecular dynamics. Limitations of applying the currently known pseudohalides for our purpose are also discussed.
@article{doi:10.1021/acs.jpclett.7b01529,
abstract = { Organic–inorganic hybrid perovskites have emerged as the most promising material in the development of next-generation solar cells. However, the stability of these materials exemplified by CH3NH3PbI3 is the most pressing challenge; it readily decomposes when exposed to moisture. Here, we show how one can use a particular type of cluster ions, known as pseudohalides, to enhance the water resistance of the hybrid perovskite, while maintaining its favorable electronic properties. Starting with a simple physical model, we propose a new class of water-resistant hybrid perovskites as solar-cell absorbers based on the cluster ions by using DFT calculations and ab initio molecular dynamics. Limitations of applying the currently known pseudohalides for our purpose are also discussed. },
added-at = {2017-08-01T14:53:19.000+0200},
author = {Fang, Hong and Jena, Puru},
biburl = {https://www.bibsonomy.org/bibtex/2a0c8bbc099ee679754e43676ac101117/cgoehler},
description = {jz-2017-015294 1..8 - acs.jpclett.7b01529},
doi = {10.1021/acs.jpclett.7b01529},
eprint = {http://dx.doi.org/10.1021/acs.jpclett.7b01529},
interhash = {7ac40b7c831e39e164a35f9be10e3fbd},
intrahash = {a0c8bbc099ee679754e43676ac101117},
journal = {The Journal of Physical Chemistry Letters},
keywords = {DFT calculation perovskite waterresistant},
note = {PMID: 28749679},
number = 0,
pages = {3726-3733},
timestamp = {2017-08-01T14:53:19.000+0200},
title = {Atomic-Level Design of Water-Resistant Hybrid Perovskites for Solar Cells by Using Cluster Ions},
url = {http://dx.doi.org/10.1021/acs.jpclett.7b01529},
volume = 0,
year = 2017
}