Quantitative mobility evaluation of organic semiconductors using quantum dynamics based on density functional theory

We present an order-N methodology to evaluate mobilities of charge carriers coupled with molecular vibrations using quantum dynamics based on first-principles calculations that can be applied to micron-scale soft materials. As a demonstration, we apply it to several organic semiconductors and show that the calculated intrinsic hole mobilities and their temperature dependences are quantitatively in good agreement with those obtained in experiments. We also clarified which vibrational modes dominate the transport properties. The methodology paves the way for quantitative prediction of the transport properties of various soft materials.