Intrinsic charge-mobility in benzothieno[3,2-b][1]benzothiophene (BTBT) organic semiconductors is enhanced with long alkyl side-chains

Physical Chemistry Chemical Physics : PCCP
M Alkan, I Yavuz

Abstract

Recent measurements show that organic materials with a conjugated benzothieno-benzothiophene (BTBT) core exhibit unprecedented charge-carrier mobilities, dramatically influenced by the size of the side-chains. Using a multitude of computational tools, we, in depth, calculate the molecular ordering and charge-transport of these materials to rationalize the side-chain dependence. The reported experimental hole mobilities typically fall within the range of 1-100 cm2 V-1 s-1, therefore we employ both band transport models using deformation-potential theory based on DFT-D3 methodology and hopping transport using kinetic Monte Carlo simulations employing Marcus-Levich-Jortner charge-transfer theory. Band transport calculations are performed in a perfect lattice, considered as a structurally ordered morphology, while hopping transport calculations are performed for both ordered and disordered morphologies based on molecular dynamics simulations. We find that intrinsic mobility in BTBTs is critically controlled by the alkyl chain length; typically, longer alkyl side-chains regulate intrinsic disorder, cause improved balance between different transport directions and, ultimately, lead to enhanced charge-carrier mobility.

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Citations

Jul 20, 2021·Physical Chemistry Chemical Physics : PCCP·Andrey Yu SosorevDmitry Yu Paraschuk
Jul 24, 2021·The Journal of Chemical Physics·Irena DeperasińskaBoleslaw Kozankiewicz
Dec 26, 2018·ACS Applied Materials & Interfaces·Robert WawrzinekShih-Chun Lo
Nov 6, 2018·Journal of the American Chemical Society·Ganna Gryn'ovaClémence Corminboeuf
Dec 10, 2020·The Journal of Physical Chemistry. a·Kun-Han Lin, Clémence Corminboeuf

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Methods Mentioned

BETA
X-ray

Software Mentioned

Amber16
Gaussian
VASP
GAFF
VOTCA

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