Charge mobility calculation of organic semiconductors without use of experimental single-crystal data.

ABSTRACT: Prediction of material properties of newly designed molecules is a long-term goal in organic electronics. In general, it is a difficult problem, because the material properties are dominated by the unknown packing structure. We present a practical method to obtain charge transport properties of organic single crystals, without use of experimental single-crystal data. As a demonstration, we employ the promising molecule C₁₀-DNBDT. We succeeded in quantitative evaluation of charge mobility of the single crystal using our quantum wave-packet dynamical simulation method. Here, the single-crystal data is computationally obtained by searching possible packing structures from structural formula of the molecule. We increase accuracy in identifying the actual crystal structure from sugge

SUBMITTER: Ishii H 

PROVIDER: S-EPMC7026405 | biostudies-literature | 2020 Feb

REPOSITORIES: biostudies-literature