[16a-302-1~11] 12.4 Organic light-emitting devices and organic transistors

[16a-302-2] Evaluation of mobility for various organic semiconductors using quantum wave-packet dynamics based on first-principles calculations

〇Hiroyuki Ishii¹, Nobuhiko Kobayashi¹ (1.Univ. of Tsukuba)

Keywords:Organic semiconductors, Simulation, Charge transport

In general, it is very difficult for us to find the high-mobility materials in various organic semiconductors. To solve the difficulty, we have developed the numerical simulation methodology based on the density functional theory for evaluating the carrier mobility of various materials. We applied our method to representative organic semiconductors such as pentacene, rubrene, DNTT, and BTBT, then compared our calculated results with the experimental values or the conventional hopping and band model. In our presentation, we will talk about the methodology and discussions about the calculated results in detail.