scholarly journals Femtosecond Quantum Dynamics of Excited-State Evolution of Halide Perovskites: Quantum Chaos of Molecular Cations

2021 ◽  
Author(s):  
Yeonghun Lee ◽  
Hyungjun Kim ◽  
Ki-Ha Hong ◽  
Kyeongjae Cho
Keyword(s):  
Excited State ◽  
Quantum Chaos ◽  
Quantum Dynamics ◽  
State Evolution ◽  
Halide Perovskites ◽  
Molecular Cations

scholarly journals Femtosecond quantum dynamics of excited-state evolution of halide perovskites: Quantum chaos of molecular cations

2020 ◽  
Author(s):  
Yeonghun Lee ◽  
Hyungjun Kim ◽  
Ki-Ha Hong ◽  
Kyeongjae Cho
Keyword(s):  
Excited State ◽  
Quantum Chaos ◽  
Quantum Dynamics ◽  
Density Functional ◽  
Vibrational Energy ◽  
Research Direction ◽  
Time Dependent ◽  
Future Research ◽  
Molecular Cations ◽  
A Site

Abstract The excited state quantum dynamics of the organic cation in hybrid perovskites are investigated using the time-dependent density functional theory (TDDFT). The time-dependent non-adiabatic bond fluctuation behaviors reveal that the energy relaxation follows different pathways depending on the chemical bonding characteristics and energy transfer modes within the cation molecule, which can fundamentally affect its photostability. For the ammonium-group-containing cations, such as methylammonium (MA) or ethylammonium (EA), local vibrational modes survive for a long time. However, as their lowest unoccupied molecular orbital (LUMO) having π* characters, the amidinium-group-containing cations, such as formamidinium (FA) or guanidinium (GA), efficiently dissipate deposited energy via chaotic intramolecular vibrational energy redistribution (IVR). The distinct dynamic behaviors of A-site molecular cations are closely related to the quantum ergodicity, which can bring enhanced photochemical stability of FA and GA compared to MA and EA. Our theoretical investigation reveals the quantum chaos origin of better light stability of FA-based perovskites and serves the future research direction of the A-site engineering for better solar cells and light-emitting devices.

scholarly journals Photophysics of a copper phenanthroline elucidated by trajectory and wavepacket-based quantum dynamics: a synergetic approach

2017 ◽  
Vol 19 (30) ◽  
pp. 19590-19600 ◽  
Author(s):  
G. Capano ◽  
T. J. Penfold ◽  
M. Chergui ◽  
I. Tavernelli
Keyword(s):  
Molecular Dynamics ◽  
Excited State ◽  
Excited States ◽  
Ground State ◽  
Quantum Dynamics ◽  
Equilibrium Processes ◽  
Valuable Method ◽  
Non Equilibrium

On-the-fly excited state molecular dynamics is a valuable method for studying non-equilibrium processes in excited states and is beginning to emerge as a mature approach much like its ground state counterparts.

scholarly journals Mapping the ultrafast vibrational dynamics of all-trans and 13-Cis retinal isomerization in Anabaena Sensory Rhodopsin

2019 ◽  
Vol 205 ◽  
pp. 10001
Author(s):  
Partha Pratim Roy ◽  
Rei Youshizumi ◽  
Hideki Kandori ◽  
Tiago Buckup
Keyword(s):  
Excited State ◽  
Frequency Shift ◽  
Vibrational Spectroscopy ◽  
Vibrational Modes ◽  
Sensory Rhodopsin ◽  
Vibrational Dynamics ◽  
State Evolution ◽  
Shift Dynamics

The ground and excited state evolution of fingerprint vibrational modes of all-trans-and 13-cis-retinal are mapped by impulsive vibrational spectroscopy. All-trans-retinal shows slower frequency shift dynamics in the excited state in comparison to 13-cis-retinal.

scholarly journals Excited state non-adiabatic dynamics of pyrrole: A time-resolved photoelectron spectroscopy and quantum dynamics study

2015 ◽  
Vol 142 (7) ◽  
pp. 074302 ◽  
Author(s):  
Guorong Wu ◽  
Simon P. Neville ◽  
Oliver Schalk ◽  
Taro Sekikawa ◽  
Michael N. R. Ashfold ◽  
...  
Keyword(s):  
Excited State ◽  
Photoelectron Spectroscopy ◽  
Quantum Dynamics ◽  
Time Resolved ◽  
Adiabatic Dynamics

A Tiny Excited-State Barrier Can Induce a Multiexponential Decay of the Retinal Chromophore: A Quantum Dynamics Investigation

2005 ◽  
Vol 117 (32) ◽  
pp. 5248-5251 ◽  
Author(s):  
Massimo Olivucci ◽  
Alessandro Lami ◽  
Facrizio Santoro
Keyword(s):  
Excited State ◽  
Quantum Dynamics ◽  
Retinal Chromophore

scholarly journals Role of Polar Phonons in the Photo Excited State of Metal Halide Perovskites

2016 ◽  
Vol 6 (1) ◽  
Author(s):  
Menno Bokdam ◽  
Tobias Sander ◽  
Alessandro Stroppa ◽  
Silvia Picozzi ◽  
D. D. Sarma ◽  
...  
Keyword(s):  
Excited State ◽  
Metal Halide ◽  
Halide Perovskites

Ultrafast Raman Loss Study of Excited State Evolution of α -terthiophene

2010 ◽  
Author(s):  
Babita Mallick ◽  
Siva Umapathy ◽  
P. M. Champion ◽  
L. D. Ziegler
Keyword(s):  
Excited State ◽  
State Evolution

scholarly journals Excited state non-adiabatic dynamics of N-methylpyrrole: A time-resolved photoelectron spectroscopy and quantum dynamics study

2016 ◽  
Vol 144 (1) ◽  
pp. 014309 ◽  
Author(s):  
Guorong Wu ◽  
Simon P. Neville ◽  
Oliver Schalk ◽  
Taro Sekikawa ◽  
Michael N. R. Ashfold ◽  
...  
Keyword(s):  
Excited State ◽  
Photoelectron Spectroscopy ◽  
Quantum Dynamics ◽  
Time Resolved ◽  
Adiabatic Dynamics

Quantum Dynamics of the Excited-State Intramolecular Proton Transfer in 2-(2′-Hydroxyphenyl)benzothiazole

2009 ◽  
Vol 49 (2) ◽  
pp. 187-197 ◽  
Author(s):  
Justin Kim ◽  
Yinghua Wu ◽  
Jean-Luc Brédas ◽  
Victor S. Batista
Keyword(s):  
Excited State ◽  
Proton Transfer ◽  
Quantum Dynamics ◽  
Intramolecular Proton Transfer
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