Mechanoelectric Response of Single-Crystal Rubrene from Ab Initio Molecular Dynamics.

ABSTRACT: A robust understanding of the mechanoelectric response of organic semiconductors is crucial for the development of materials for flexible electronics. In particular, the prospect of using external mechanical strain to induce a controlled modulation in the charge mobility of the material is appealing. Here we develop an accurate computational protocol for the prediction of the mechanical strain dependence of charge mobility. Ab initio molecular dynamics simulations with a van der Waals density functional are carried out to quantify the off-diagonal electronic disorder in the system as a function of strain by the explicit calculation of the thermal distributions of electronic coupling matrix elements. The approach is applied to a representative molecular organic semiconductor, single-crystal

SUBMITTER: Elsner J 

PROVIDER: S-EPMC8256417 | biostudies-literature | 2021 Jul

REPOSITORIES: biostudies-literature