【摘要】 利用半经验的ZINDO方法研究了聚噻吩及以噻吩为基的共聚物的电子光跃迁性质 .以噻吩为基的共聚物具有阱 -垒 -阱结构特征 ,阱部分为具有不同共轭长度的聚噻吩 ,垒部分为具有大能隙的非可见的发光材料 .计算发现 ,改变阱的共轭长度和垒的结构可控制聚合物的发光 ,跃迁能随链长的增加而减小 ,表现为光吸收谱红移更多还原

【Abstract】 The optical properties of one-dimensional oligothiophene and thiophene-based copolymers were studied by means of semi-empirical ZINDO methods. The thiophene-based copolymers have the well-barrier-well structures in quasi-one-dimensional backbone chains, where the well parts are the oligothiophenes with different conjugation lengths and the barrier parts are nonvisibly luminescent materials with larger energy gaps. Changing the conjugation length of the well part and the barrier part can control the luminescence properties of thiophene-based copolymers. It is found that the first absorption feature is markedly shifted to lower energies with increasing chain length, and the optical absorptions emerge red shifts.更多还原