%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 }