Imperial College London


Faculty of Natural SciencesDepartment of Chemistry

Senior Lecturer



+44 (0)20 7594 3438k.jelfs Website




207AMolecular Sciences Research HubWhite City Campus






BibTex format

author = {Rice, B and LeBlanc, LM and Otero-de-la-Roza, A and Fuchter, MJ and Johnson, ER and Nelson, J and Jelfs, KE},
doi = {10.1039/c7nr08890f},
journal = {Nanoscale},
pages = {1865--1876},
title = {A computational exploration of the crystal energy and charge-carrier mobility landscapes of the chiral [6]helicene molecule},
url = {},
volume = {10},
year = {2018}

RIS format (EndNote, RefMan)

AB - The potential of a given π-conjugated organic molecule in an organic semiconductor device is highly dependent on molecular packing, as it strongly influences the charge-carrier mobility of the material. Such solid-state packing is sensitive to subtle differences in their intermolecular interactions and is challenging to predict. Chirality of the organic molecule adds an additional element of complexity to intuitive packing prediction. Here we use crystal structure prediction to explore the lattice-energy landscape of a potential chiral organic semiconductor, [6]helicene. We reproduce the experimentally observed enantiopure crystal structure and explain the absence of an experimentally observed racemate structure. By exploring how the hole and electron-mobility varies across the energy–structure–function landscape for [6]helicene, we find that an energetically favourable and frequently occurring packing motif is particularly promising for electron-mobility, with a highest calculated mobility of 2.9 cm2 V−1 s−1 (assuming a reorganization energy of 0.46 eV). We also calculate relatively high hole-mobility in some structures, with a highest calculated mobility of 2.0 cm2 V−1 s−1 found for chains of helicenes packed in a herringbone fashion. Neither the energetically favourable nor high charge-carrier mobility packing motifs are intuitively obvious, and this demonstrates the utility of our approach to computationally explore the energy–structure–function landscape for organic semiconductors. Our work demonstrates a route for the use of computational simulations to aid in the design of new molecules for organic electronics, through the a priori prediction of their likely solid-state form and properties.
AU - Rice,B
AU - LeBlanc,LM
AU - Otero-de-la-Roza,A
AU - Fuchter,MJ
AU - Johnson,ER
AU - Nelson,J
AU - Jelfs,KE
DO - 10.1039/c7nr08890f
EP - 1876
PY - 2018///
SN - 2040-3364
SP - 1865
TI - A computational exploration of the crystal energy and charge-carrier mobility landscapes of the chiral [6]helicene molecule
T2 - Nanoscale
UR -
UR -
VL - 10
ER -