A theoretical approach for simulations of anisotropic charge carrier mobility in organic single crystal semiconductors

Charge carrier mobility is important for organic semiconductor materials and mainly determines their device performance. Thereby how to improve carrier mobility lies at the heart of the development of organic electronics. Theoretical predictions and simulations can provide guidelines towards the possible realization of high mobility and the design of highly functional semiconductor materials and thus can help to achieve further discoveries in the field. In this paper, we review a recently proposed theoretical method (an effective one-dimensional diffusion equation model) which presents the first analytical expression for angular resolution anisotropic mobility of organic single crystal semiconductors. The method encompasses the hopping mechanism, Marcus-Hush theory and first-principles calculations and is suitable to characterizing the anisotropic transport behaviors in organic single crystal semiconductors as well as to studying the property-structure relationship in semiconductor materials. Illustration of applications of the method demonstrated its capabilities in description and understanding of the transport of charges, correct prediction of angular resolution anisotropic mobility, and assist in the design of n-type and p-type organic electronic materials.