芘衍生物有机半导体分子的电荷传输性质  

Charge transport properties of pyrene derivatives organic semiconductor molecules

作　　者：兰子平[1,2] 王海峰[2] 陈自然[3] 李权[2] 

机构地区：[1]内江师范学院化学化工学院,内江641100 [2]四川师范大学化学与材料科学学院,成都610068 [3]四川职业技术学院建筑与环境工程系,遂宁629000

出　　处：《四川大学学报（自然科学版）》2017年第2期347-350,共4页Journal of Sichuan University(Natural Science Edition)

基　　金：四川省教育厅自然科学基金(16ZA0316)

摘　　要：使用密度泛函理论在B3LYP/6-311++G**理论水平计算芘及其五个衍生物分子的电荷传输速率.结果显示:在芘分子中引入OH、CH_3O、F和C≡N、CH≡C不饱和键基团将影响电荷传输性能.引入具有不饱和键基团可以设计成有机半导体分子.五个衍生物分子中,引入C≡N的分子空穴传输速率最大,为4.511cm^2·V^(-1)·s^(-1).引入CH≡C的分子电子传输速率最大,为2.443cm^2·V^(-1)·s^(-1).The charge transport rates of pyrene and its five derivatives were calculated using the density functional theory at B3LYP/6-311＋＋G ＊＊ theoretical level. The results show that the introductions of OH, CH30, F and C≡N, CHiC unsaturated bond groups to pyrene molecules can influence the charge transport properties. The organic semiconductor molecules can be designed with unsaturated bond groups. The maximum hole and electron transport rates of the five pyrene derivatives molecules are 4. 511 and 2. 443 cm2 · V-1· s-1 for C≡N and CHiC derivatives molecules, respectively.

关 键 词：芘衍生物 密度泛函理论 空穴传输 电子传输 

分 类 号：O641[理学—物理化学]