Role of Water on the Rotational Dynamics of the Organic Methylammonium Cation: A First Principles Analysis

[1]  K. Kvaal,et al.  In Quest of the Alanine R3 Radical: Multivariate EPR Spectral Analyses of X-Irradiated Alanine in the Solid State. , 2017, The journal of physical chemistry. A.

[2]  O. Prezhdo,et al.  Moderate Humidity Delays Electron-Hole Recombination in Hybrid Organic-Inorganic Perovskites: Time-Domain Ab Initio Simulations Rationalize Experiments. , 2016, The journal of physical chemistry letters.

[3]  H. Fujiwara,et al.  Degradation mechanism of CH3NH3PbI3 perovskite materials upon exposure to humid air , 2015, 1512.03175.

[4]  Wolfgang Kowalsky,et al.  Water Infiltration in Methylammonium Lead Iodide Perovskite : Fast and Inconspicuous , 2015 .

[5]  P. Troshin,et al.  The chemical origin of the p-type and n-type doping effects in the hybrid methylammonium-lead iodide (MAPbI3) perovskite solar cells. , 2015, Chemical communications.

[6]  Dane W. deQuilettes,et al.  The Importance of Moisture in Hybrid Lead Halide Perovskite Thin Film Fabrication. , 2015, ACS nano.

[7]  Jon M. Azpiroz,et al.  Ab Initio Molecular Dynamics Simulations of Methylammonium Lead Iodide Perovskite Degradation by Water , 2015 .

[8]  Yongli Gao,et al.  Degradation by Exposure of Co-Evaporated CH3NH3PbI3 Thin Films , 2015, 1506.06454.

[9]  Guangda Niu,et al.  Review of recent progress in chemical stability of perovskite solar cells , 2015 .

[10]  Jenny Nelson,et al.  Reversible Hydration of CH3NH3PbI3 in Films, Single Crystals, and Solar Cells , 2015 .

[11]  T. Miyasaka,et al.  Atomistic origins of CH3NH3PbI3 degradation to PbI2 in vacuum , 2015 .

[12]  Jürg Hutter,et al.  Thermal effects on CH3NH3PbI3 perovskite from Ab initio molecular dynamics simulations , 2015 .

[13]  Fan Zheng,et al.  First-Principles Calculation of the Bulk Photovoltaic Effect in CH3NH3PbI3 and CH3NH3PbI(3-x)Cl(x). , 2015, The journal of physical chemistry letters.

[14]  Sabre Kais,et al.  Revealing the role of organic cations in hybrid halide perovskite CH3NH3PbI3 , 2014, Nature Communications.

[15]  Giampiero Ruani,et al.  Structural and electronic properties of organo-halide lead perovskites: a combined IR-spectroscopy and ab initio molecular dynamics investigation. , 2014, Physical chemistry chemical physics : PCCP.

[16]  Aron Walsh,et al.  Atomistic Origins of High-Performance in Hybrid Halide Perovskite Solar Cells , 2014, Nano letters.

[17]  Sandeep Kumar Pathak,et al.  Overcoming ultraviolet light instability of sensitized TiO2 with meso-superstructured organometal tri-halide perovskite solar cells , 2013, Nature Communications.

[18]  Aron Walsh,et al.  Structural and electronic properties of hybrid perovskites for high-efficiency thin-film photovoltaics from first-principles , 2013, 1309.4215.

[19]  J. Noh,et al.  Chemical management for colorful, efficient, and stable inorganic-organic hybrid nanostructured solar cells. , 2013, Nano letters.

[20]  N. Marzari,et al.  Maximally-localized Wannier Functions: Theory and Applications , 2011, 1112.5411.

[21]  S. Grimme,et al.  A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu. , 2010, The Journal of chemical physics.

[22]  Tsutomu Miyasaka,et al.  Organometal halide perovskites as visible-light sensitizers for photovoltaic cells. , 2009, Journal of the American Chemical Society.

[23]  M. Boero,et al.  A first principles investigation of water dipole moment in a defective continuous hydrogen bond network. , 2009, The Journal of chemical physics.

[24]  Joost VandeVondele,et al.  Gaussian basis sets for accurate calculations on molecular systems in gas and condensed phases. , 2007, The Journal of chemical physics.

[25]  Stefan Grimme,et al.  Semiempirical GGA‐type density functional constructed with a long‐range dispersion correction , 2006, J. Comput. Chem..

[26]  Matthias Krack,et al.  Pseudopotentials for H to Kr optimized for gradient-corrected exchange-correlation functionals , 2005 .

[27]  Michele Parrinello,et al.  Quickstep: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach , 2005, Comput. Phys. Commun..

[28]  Steven G. Johnson,et al.  The Design and Implementation of FFTW3 , 2005, Proceedings of the IEEE.

[29]  Kiyoyuki Terakura,et al.  Hydrogen bonding and dipole moment of water at supercritical conditions: a first-principles molecular dynamics study. , 2000, Physical review letters.

[30]  M. Parrinello,et al.  Erratum: Water Molecule Dipole in the Gas and in the Liquid Phase [Phys. Rev. Lett. 82, 3308 (1999)] , 1999 .

[31]  Michele Parrinello,et al.  Water Molecule Dipole in the Gas and in the Liquid Phase , 1999 .

[32]  S. Goedecker,et al.  Relativistic separable dual-space Gaussian pseudopotentials from H to Rn , 1998, cond-mat/9803286.

[33]  Michele Parrinello,et al.  A hybrid Gaussian and plane wave density functional scheme , 1997 .

[34]  N. Marzari,et al.  Maximally localized generalized Wannier functions for composite energy bands , 1997, cond-mat/9707145.

[35]  Burke,et al.  Generalized Gradient Approximation Made Simple. , 1996, Physical review letters.

[36]  M. Teter,et al.  Separable dual-space Gaussian pseudopotentials. , 1995, Physical review. B, Condensed matter.

[37]  A. Becke,et al.  Density-functional exchange-energy approximation with correct asymptotic behavior. , 1988, Physical review. A, General physics.

[38]  Parr,et al.  Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density. , 1988, Physical review. B, Condensed matter.

[39]  J. Griffith.  Some investigations in the theory of open-shell ions , 1960 .

[40]  Joost VandeVondele,et al.  cp2k: atomistic simulations of condensed matter systems , 2014 .

[41]  Yong Qiu,et al.  Study on the stability of CH3NH3PbI3films and the effect of post-modification by aluminum oxide in all-solid-state hybrid solar cells , 2014 .

[42]  P. Bahr,et al.  Sampling: Theory and Applications , 2020, Applied and Numerical Harmonic Analysis.