Non-Radiative Electron–Hole Recombination in Silicon Clusters: Ab Initio Non-Adiabatic Molecular Dynamics

2014 ◽  
Vol 118 (35) ◽  
pp. 20702-20709 ◽  
Author(s):  
Jin Liu ◽  
Amanda J. Neukirch ◽  
Oleg V. Prezhdo
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Silicon Clusters ◽  
Electron Hole ◽  
Hole Recombination

Unraveling the quantum dynamics origin of high photocatalytic activity in nitrogen-doped anatase TiO2: time-domain ab initio analysis

2020 ◽  
Vol 8 (47) ◽  
pp. 25235-25244
Author(s):  
Yating Yang ◽  
Zhaosheng Zhang ◽  
Wei-Hai Fang ◽  
Sebastian Fernandez-Alberti ◽  
Run Long
Keyword(s):  
Photocatalytic Activity ◽  
Ab Initio ◽  
Time Domain ◽  
Quantum Dynamics ◽  
High Photocatalytic Activity ◽  
Anatase Tio2 ◽  
Electron Hole ◽  
Nitrogen Doped ◽  
Hole Recombination

TiO2 doping with nitrogen greatly suppresses nonradiative electron-hole recombination and enhances photocatalytic activity.

Weak temperature-dependent hole injection and electron–hole recombination at the CH3NH3PbI3/NiO heterojunction: a time-domain ab initio study

2020 ◽  
Vol 8 (2) ◽  
pp. 607-615 ◽  
Author(s):  
Jinlu He ◽  
Wei-Hai Fang ◽  
Run Long
Keyword(s):  
Charge Carrier ◽  
Ab Initio ◽  
Time Domain ◽  
Carrier Dynamics ◽  
Hole Injection ◽  
Ab Initio Study ◽  
Temperature Dependent ◽  
Electron Hole ◽  
Charge Carrier Dynamics ◽  
Hole Recombination

Weak temperature-dependent photoexcitation charge carrier dynamics in the CH3NH3PbI3/NiO heterojunction.

Ferroelastic domains drive charge separation and suppress electron–hole recombination in all-inorganic halide perovskites: time-domain ab initio analysis

2020 ◽  
Vol 5 (4) ◽  
pp. 683-690 ◽  
Author(s):  
Ran Shi ◽  
Zhaosheng Zhang ◽  
Wei-hai Fang ◽  
Run Long
Keyword(s):  
Ab Initio ◽  
Time Domain ◽  
Charge Separation ◽  
Charge Recombination ◽  
Electron Hole ◽  
Nonadiabatic Coupling ◽  
Halide Perovskites ◽  
Ferroelastic Domains ◽  
Hole Recombination

CsPbBr3 perovskites containing ferroelastic domains inhibit non-radiative charge recombination by facilitating charge separation and decreasing nonadiabatic coupling.

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