Non-Markovian stochastic Schrödinger equation in k-space toward the calculation of carrier dynamics in organic semiconductors

Man Lian; Yu-Chen Wang; Yaling Ke; Yi Zhao

doi:10.1063/1.5096219

Non-Markovian stochastic Schrödinger equation in k-space toward the calculation of carrier dynamics in organic semiconductors

J Chem Phys. 2019 Jul 28;151(4):044115. doi: 10.1063/1.5096219.

Authors

Man Lian¹, Yu-Chen Wang¹, Yaling Ke¹, Yi Zhao¹

Affiliation

¹ State Key Laboratory of Physical Chemistry of Solid Surfaces, iChEM, Fujian Provincial Key Lab of Theoretical and Computational Chemistry, and College of Chemistry and Chemical Engineering, Xiamen University, Xiamen 361005, China.

PMID: 31370510
DOI: 10.1063/1.5096219

Abstract

A non-Markovian stochastic Schrödinger equation developed in our former work [Y. Ke and Y. Zhao, J. Chem. Phys. 147, 184103 (2017)] is extended to the reciprocal (k-) space to calculate the carrier dynamics in organic semiconductors with both local and nonlocal carrier-phonon interactions taken into account. The validity of this approach is examined by comparing with numerically exact benchmark results. As an application, the carrier mobilities are calculated within a one-dimensional periodic lattice model. The results reveal an inversion in the magnitude of the mobility as the nonlocal carrier-phonon interaction varies from weak to strong strengths, indicating a transition of the transport mechanism. This is also demonstrated by a variation in the temperature dependence of the mobility. In addition, a transient localization diffusive behavior caused by intramolecular vibrations is also found.