Monte Carlo simulation of temperature effect on the electron mobility and diffusion coefficient in fullerene-C60 bulk organic semiconductor

Abstract

In order to understand the charge-carrier transport properties in organic semiconductors we need both the micro- and macroscopic views, and the model combines these views. In general, the mobility is one of the importance factors that determine the charge-carrier transport properties and the material necessity for electronic applications. In this context, the calculation of this factor is important to generate a realistic representation of the atoms position in the molecules of the organic semiconductors. In this work, we have studied the temperature effect on the electron mobility and the diffusion coefficient of Fullerene (C60) organic semiconductor using Monte Carlo simulation which allows us to make educated in different situations. The electron mobility in a simple cubic C60 structure is in the range of 1.5×10−3–7×10−3cm2/V·s and in the face-centered cubic C60 structure is between 1.9×10−2–2.5×10−2cm2/V·s. These results are validated through a comparison in excellent agreement with results extracted from literature (Volpi et al., 2016; Fishchuk et al., 2010 [24, 25]).