Nonadiabatic molecular dynamics simulation for carrier transport in a pentathiophene butyric acid monolayer
JF Ren and N Vukmirovic and LW Wang, PHYSICAL REVIEW B, 87, 205117 (2013).
We present a large-scale nonadiabatic molecular dynamics simulation to study carrier transport in an organic monolayer. This simulation calculates a 4802-atom system for 825 fs in about 3 h using 51 744 computer cores, while deploying a plane-wave pseudopotential density- functional theory Hamiltonian. A new approach is developed that makes such large-scale calculation possible. Our simulation on the pentathiophene butyric acid monolayer reveals the mechanism for the carrier transport in the system: the hole wave functions are localized by thermal fluctuation-induced disorder, while the hole transport is via charge transfer during state energy crossing. The simulation also shows that the system is never in a thermodynamic equilibrium in terms of adiabatic-state populations according to Boltzmann distribution.
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