유기 전자 디바이스에서의 전하이동 특성에 대한 이론적 연구

Abstract

Charge transport properties of organic single crystals as materials for organic electronic devices are determined by structural configurations of their packing molecules. In order to understand the relationship between carrier mobility and the intermolecular configurations, we applied lattice strain to two representing n-type and p-type organic semiconductors, 6,13-bis(triisopropylsilylethynyl) pentacene (TIPS-pentacene) and N,N’-dioctyl-3,4,9,10-perylenedicarboximide (PTCDI-C8). High increase of carrier mobility was observed in both molecule, but the amount of normalized increment was quite different (24 times for TIPS-pentacene and 3 times for PTCDI-C8). We revealed that the reason was in effect of π-π overlap changes in packing molecules by calculating energy level of molecular orbitals of pentacene and PTCDI dimers. It can be the great insight about importance of molecular packing structure to make high performance organic semiconductors. In chapter 2, we describe the automated calculation package for calculating carrier mobility of organic semiconductor. The whole process of calculations including transfer integral, reorganization energy and diffusion coefficient can be conducted as few steps. It reduces the working time of calculations and prevents the unnecessary mistakes from human being.