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以苯并[1,2-c:4,5-c’]二[1,2,5]噻重氮和吡嗪并[2,3-g]喹喔啉为电子受体(A),噻吩、噻吩并[3,2-b]噻吩和二噻吩并[2,3-b:2’,3’-d]噻吩为电子供体(D),设计了6种D-A型共轭聚合物.采用B3LYP方法,研究了这6种聚合物的几何结构和电子性质.D-A型共轭聚合物的几何结构和电子结构与电子供体和电子受体的性质,特别是与其提供电子和接受电子的能力密切相关.聚合物的能隙主要受键长交替控制,键长交替越小,能隙越窄.所设计的6种聚合物中,p-BBT-TT具有较窄的能隙(0.48 eV)、较小的载流子有效质量和相对较大的能带宽度,具备理论上的良好导电性能,可能是潜在的优良导电聚合物材料.
The electron acceptor (A) was synthesized from benzo [1,2-c: 4,5-c ’] bis [1,2,5] thiadiazine and pyrazino [2,3- g] Thiophene, thieno [3,2-b] thiophene and dithieno [2,3-b: 2 ’, 3’-d] thiophene as electron donors (D), six kinds of DA conjugated polymers The B3LYP method was used to study the geometrical and electronic properties of these six kinds of polymers.The geometries and electronic structures of the conjugated polymers of type DA with the properties of electron donors and electron acceptors, The energy gap of the polymer is mainly controlled by the bond length, the smaller the bond length alternates, the narrower the energy gap.The p-BBT-TT has a narrower energy gap (0.48 eV), a smaller effective carrier mass and a relatively larger energy band width, with theoretically good electrical conductivity, may be potentially good conductive polymer materials.