【作者】 冀利妃； 任爱民；

【Author】 Li-Fei Ji;Ai-Min Ren;Institute of Theoretical Chemistry,Jilin University;

【机构】 吉林大学理论化学研究所；

【摘要】 由于有机半导体材料具有造价低、易加工,可应用在OLED、OFET、传感器等电子或光电设备等优点,得到了广泛的关注。目前多数实验和理论报告研究的是p-型传输材料,因此期望更多的关于n-型和双极性传输材料的理论研究。利用密度泛函理论DFT研究了naphtho[2,3-b:6,7-b]dithiophene diimide(DNTI)分子噻吩的α-为供电子和吸电子基团对DNTI的电子结构、晶体堆积和传输性能的影响。结果表明供电子基团可以使DNTI分子的HOMO能级升高,而LUMO能级变化不大,因此降低了能隙Eg,而吸电子基如Cl使HOMO和LUMO能级同时降低,能隙Eg变化不大。我们将要分析造成晶体堆积不同形式的原因,并预测实验还未合成的分子晶体。更多还原

【Abstract】 Organic semiconductor materials have attracted great attention due to their promising attributes for the manufacturing of low-cost,large-area and flexible electronic devices,such as organic lightemitting diodes(OLED),organic field effect transistors(OFETs),flexible displays,and sensors.So far most theoretical studies have been done about p-type organic semiconductors,whereas more efforts shoud been devoted to study of n-channel and ambipolar materials.Naphtho[2,3-b:6,7-b’]dithiophene diimide(DNTI) studied by the density functional theory(DFT) in this work.The results showed that electron-donating groups can increase the HOMO energy level of DNTI,and reduce the energy gap Eg(HOMO-LUMO);while the electron-withdrawing groups such as F can both decrease the HOMO and LUMO energy levels.We are going to analyze the reasons for different molecular arrangements,and predict molecular packing structures.更多还原