RT Journal Article
T1 Molecular dynamics simulations of organohalide perovskite precursors: solvent effects in the formation of perovskite solar cells
A1 Gutiérrez Sevillano, Juan José
A1 Ahmad, Shahzada
A1 Calero, Sofía
A1 Anta, Juan
K1 Perovskite
K1 Molecular simulation
K1 Molecular dynamics
AB The stability and desirable crystal formation of organohalide perovskite semiconductors is of utmost relevance to ensure the success of perovskites in photovoltaic technology. Here in we have simulated the dynamics of ionic precursors toward the formation of embryonic organohalide perovskite CH3NH3PbI3 units in the presence of solvent molecules using Molecular Dynamics. The calculations involved, a variable amount of Pb2+, I-, and CH3NH3+ ionic precursors in water, pentane and a mixture of these two solvents. Suitable force fields for solvents and precursors have been tested and used to carry out the simulations. Radial distribution functions and mean square displacements confirm the formation of basic perovskite crystalline units in pure pentane - taken as a simple and archetypical organic solvent-. In contrast, simulations in water confirm the stability of the solvated ionic precursors, which prevents their aggregation to form the perovskite compound. We have found that in the case of water/pentane binary solvent, a relatively small amount of water did not hinder the perovskite formation. Thus, our finding suggests that the cause of the poor stability of perovskite films in the presence of moisture is a chemical reaction, rather than the polar nature of the solvents. Based on the results, a set of force-field parameters to study from first principles perovskite formation and stability, also in the solid phase, is proposed.
PB Royal Society of Chemistry
YR 2015
FD 2015-08-03
LK https://hdl.handle.net/10433/19992
UL https://hdl.handle.net/10433/19992
LA en
NO J. J. Gutierrez-Sevillano, S. Ahmad, S. Calero and J. A. Anta, Phys. Chem. Chem. Phys., 2015, 17, 22770 DOI: 10.1039/C5CP03220B
NO We thank Junta de Andalucía for financial support via consolidator programme and grant FQM 1851. We thank Ministerio de Economía y Competitividad of Spain under grant MAT2013-47192-C3-3-R, European Research Council through an ERC Starting Grant
NO Sistemas Físicos, Químicos y Naturales
DS RIO
RD Jun 14, 2026