Three series of oligomers containing functionalized imide and thiophene rings, namely the acceptor type bisthiazole imide oligomer with different length (PBTzIn, n = 1–8), the donor-acceptor type derivatives by introducing three electron donating thiophene rings into BTzI (PBTzI3Tm, m = 1–4), and derivatives by substituting the two hydrogen of center thiophene in PBTzI3Tm with fluorine (PBTzI3T-2Fm, m = 1–4), were designed based on some experimentally synthesized oligomers to clarify the roles of oligomer length, thiophene donor, and fluorine-substitution on the charge transfer properties. The charge transfer properties of these imide-functionalized thiazole-based oligomers were systematically studied using density functional theory and traditional Marcus theory in term of geometric structures, frontier molecular orbitals, ionization potentials (IP), electron affinities (EA), reorganization energies, charge transfer integrals, crystal packing models, and charge transfer mobilities. The IP/EA decreased/increased with increasing oligomer length in PBTzIn, rendering long PBTzIn oligomers showing both p- and n-type characteristic of organic semiconductors. The orbital energy level and mobility show saturation characteristics for n = 6.PBTzI8 shows high and balanced hole/electron mobility of 1.089/0.249 cm² V⁻¹s⁻¹ and thus is good ambipolar semiconductor. The introduced three thiophene rings in PBTzI3Tm (m = 1–4) enhances the backbone conjugate property and reduces the hole injection barrier. Substituting thiophene H atoms with F further enhances the interaction between the non-covalent bond N…S and S…F and thus increases the molecular planarity, rendering PBTzI3T-2Fm (m = 1–4) being better semiconductor. PBTzI3T3 is ambipolar organic semiconductor with hole/electron mobility of 11.760/1.396 cm²V⁻¹s⁻¹, while PBTzI3T-2F3 and PBTzI3T-2F4 show better ambipolar organic semiconductor performance with much larger hole/electron mobility of 16.325/3.674 cm²V⁻¹s⁻¹ and 60.019/5.086 cm²V⁻¹s⁻¹.

三个包含官能化酰亚胺和噻吩环的低聚物，即长度不同的受体型联苯并咪唑酰亚胺低聚物（PBTzIn，n = 1-8），通过将三个给电子噻吩环引入BTzI来形成供体-受体型衍生物（PBTzI3Tm，m = 1-4），并通过用氟取代PBTzI3Tm中中心噻吩的两个氢（PBTzI3T-2Fm，m = 1-4），是根据一些实验合成的低聚物设计的，以阐明低聚物长度，噻吩供体和氟取代对电荷转移性质的作用。使用密度泛函理论和传统的马库斯理论系统研究了这些酰亚胺官能化的噻唑基低聚物的电荷转移性质，涉及的几何结构，前沿分子轨道，电离势（IP），电子亲和力（EA），重组能，电荷转移积分，晶体堆积模型和电荷转移迁移率。随着PBTzIn中低聚物长度的增加，IP / EA降低/增加，从而使PBTzIn变长同时显示有机半导体的p型和n型特性的低聚物。轨道能级和迁移率显示出n = 6时的饱和特性。PBTzI8显示出1.089 / 0.249 cm ² V ^-1 s ^-1的高且平衡的空穴/电子迁移率，因此是良好的双极性半导体。在PBTzI3Tm（m = 1-4）中引入的三个噻吩环增强了骨架的共轭性能，并降低了空穴注入势垒。用F取代噻吩H原子进一步增强了非共价键N…S和S…F之间的相互作用，从而增加了分子平面度，从而使PBTzI3T-2Fm（m = 1-4）成为更好的半导体。PBTzI3T3是具有11.760 / 1.396 cm ² V ^-1 s ^-1的空穴/电子迁移率的双极性有机半导体，而PBTzI3T-2F3和PBTzI3T-2F4具有更好的双极性有机半导体性能，具有更大的空穴/电子迁移率16.325 / 3.674 cm ² V ^-1 s ^-1和60.019 / 5.086 cm ² V ^-1 s ^-1。