Structural and electronic properties of organo-halide hybrid perovskites from ab initio molecular dynamics

Physical Chemistry Chemical Physics : PCCP
Claudio QuartiFilippo De Angelis

Abstract

The last two years have seen the unprecedentedly rapid emergence of a new class of solar cells, based on hybrid organic-inorganic halide perovskites. The success of this class of materials is due to their outstanding photoelectrochemical properties coupled to their low cost, mainly solution-based, fabrication techniques. Solution processed materials are however often characterized by an inherent flexible structure, which is hardly mapped into a single local minimum energy structure. In this perspective, we report on the interplay between structural and electronic properties of hybrid lead iodide perovskites investigated using ab initio molecular dynamics (AIMD) simulations, which allow the dynamical simulation of disordered systems at finite temperature. We compare the prototypical MAPbI3 (MA = methylammonium) perovskite in its cubic and tetragonal structure with the trigonal phase of FAPbI3 (FA = formamidinium), investigating different starting arrangements of the organic cations. Despite the relatively short time scale amenable to AIMD, typically a few tens of ps, this analysis demonstrates the sizable structural flexibility of this class of materials, showing that the instantaneous structure could significantly differ from t...Continue Reading

References

Apr 15, 1990·Physical Review. B, Condensed Matter·D Vanderbilt
Nov 25, 1985·Physical Review Letters·R Car, M Parrinello
Apr 16, 2009·Journal of the American Chemical Society·Akihiro KojimaTsutomu Miyasaka
Sep 8, 2011·Nanoscale·Jeong-Hyeok ImNam-Gyu Park
Dec 4, 2013·Physical Chemistry Chemical Physics : PCCP·Yun WangHuijun Zhao
Mar 19, 2014·Nano Letters·Vittoria RoiatiFilippo De Angelis
Apr 2, 2014·Nano Letters·Jarvist M FrostAron Walsh
Apr 9, 2014·Nature Communications·Valerio D'InnocenzoAnnamaria Petrozza
Apr 24, 2014·Advanced Materials·Christian WehrenfennigLaura M Herz
May 3, 2014·Proceedings of the National Academy of Sciences of the United States of America·Minsung KimHosub Jin
Dec 24, 2014·Nature Communications·Alessandro StroppaSilvia Picozzi
Aug 12, 2015·The Journal of Physical Chemistry Letters·Shi LiuAndrew M Rappe
Aug 12, 2015·The Journal of Physical Chemistry Letters·Fan ZhengAndrew M Rappe
Apr 17, 2014·The Journal of Physical Chemistry Letters·Jongseob KimKi-Ha Hong
Jan 16, 2014·The Journal of Physical Chemistry Letters·Claudio QuartiFilippo De Angelis
Feb 20, 2014·The Journal of Physical Chemistry Letters·Rebecka LindbladHåkan Rensmo
Aug 19, 2015·The Journal of Physical Chemistry Letters·Edoardo MosconiFilippo De Angelis
Aug 19, 2015·The Journal of Physical Chemistry Letters·Yasemin KutesNitin P Padture
Aug 19, 2015·The Journal of Physical Chemistry Letters·Giulia GranciniAnnamaria Petrozza

❮ Previous
Next ❯

Citations

Aug 13, 2015·The Journal of Physical Chemistry Letters·Ronen GottesmanFilippo De Angelis
Oct 16, 2015·Nano Letters·Fan ZhengAndrew M Rappe
Dec 4, 2015·The Journal of Physical Chemistry Letters·Fan ZhengAndrew M Rappe
Nov 18, 2015·The Journal of Physical Chemistry Letters·X-Y Zhu, V Podzorov
Mar 24, 2016·The Journal of Physical Chemistry Letters·Shi LiuAndrew M Rappe
Nov 10, 2015·Physical Chemistry Chemical Physics : PCCP·Tianran ChenSeung-Hun Lee
Aug 13, 2015·The Journal of Physical Chemistry Letters·Alessandro StroppaSilvia Picozzi
May 27, 2015·Journal of the American Chemical Society·Hong-Jian FengXiao Cheng Zeng
Jul 2, 2016·The Journal of Physical Chemistry Letters·James EndresAntoine Kahn
Aug 16, 2016·The Journal of Physical Chemistry. a·Triet S Nguyen, John Parkhill
Oct 7, 2016·Physical Chemistry Chemical Physics : PCCP·Jongseob KimKi-Ha Hong
Sep 27, 2016·Inorganic Chemistry·Claudio QuartiFilippo De Angelis
Jan 6, 2017·Physical Chemistry Chemical Physics : PCCP·C M Handley, C L Freeman
May 4, 2017·The Journal of Physical Chemistry Letters·Edoardo MosconiFilippo De Angelis
May 19, 2017·Nano Letters·Jie Ma, Lin-Wang Wang
Jun 18, 2017·The Journal of Physical Chemistry Letters·Tanja IvanovskaGiampiero Ruani
Jul 12, 2017·The Journal of Physical Chemistry Letters·Rong ZhangShanti Deemyad
Aug 23, 2017·Physical Chemistry Chemical Physics : PCCP·Byungkyun Kang, Koushik Biswas
Oct 4, 2018·Physical Chemistry Chemical Physics : PCCP·Marko Mladenović, Nenad Vukmirović
Sep 25, 2019·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Miłosz MartynowJulien Guthmuller
Dec 6, 2019·Physical Chemistry Chemical Physics : PCCP·Hiroki UrataniHiromi Nakai
Aug 19, 2017·Science Advances·Kiyoshi MiyataX-Y Zhu
Jun 11, 2020·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Hassan Sabzyan, Forouzan Ghaderi
Apr 3, 2020·Physical Chemistry Chemical Physics : PCCP·Bing ZhangXiaogang Wang
Apr 15, 2017·Physical Review Letters·Omer YaffeLouis E Brus
Oct 21, 2017·Physical Review Letters·Menno BokdamGeorg Kresse
Jul 21, 2020·Advanced Functional Materials·Valentin I E QuelozGiulia Grancini

❮ Previous
Next ❯

Related Concepts

Related Feeds

Cardiac Conduction System

The cardiac conduction system is a specialized tract of myocardial cells responsible for maintaining normal cardiac rhythm. Discover the latest research on the cardiac conduction system here.