A map of high-mobility molecular semiconductors

Fratini, S, Ciuchi, S, Mayou, D, de laissardiere, G Trambly and Troisi, A ORCID: 0000-0002-5447-5648 (2017) A map of high-mobility molecular semiconductors. NATURE MATERIALS, 16 (10). pp. 998-1002.

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Abstract

The charge mobility of molecular semiconductors is limited by the large fluctuation of intermolecular transfer integrals, often referred to as off-diagonal dynamic disorder, which causes transient localization of the carriers’ eigenstates. Using a recently developed theoretical framework, we show here that the electronic structure of the molecular crystals determines its sensitivity to intermolecular fluctuations. We build a map of the transient localization lengths of high-mobility molecular semiconductors to identify what patterns of nearest-neighbour transfer integrals in the two-dimensional (2D) high-mobility plane protect the semiconductor from the effect of dynamic disorder and yield larger mobility. Such a map helps rationalizing the transport properties of the whole family of molecular semiconductors and is also used to demonstrate why common textbook approaches fail in describing this important class of materials. These results can be used to rapidly screen many compounds and design new ones with optimal transport characteristics.

Item Type:	Article
Uncontrolled Keywords:	atomistic models, electronic properties of materials, molecular electronics, two-dimensional materials
Depositing User:	Symplectic Admin
Date Deposited:	08 Feb 2018 11:38
Last Modified:	19 Jan 2023 06:42
DOI:	10.1038/NMAT4970
Related URLs:	Author Publisher
URI:	https://livrepository.liverpool.ac.uk/id/eprint/3017702