Properties of heptacene, its fluorinated derivatives and its silole and thiophene fused substituted analogues were investigated using DFT calculations. While heptacene can be considered as a p-type semiconductor, replacement of H in heptacene by F atoms yields suitable changes for n-type semiconductor applications. Silole and thiophene analogues exhibit larger reorganization energies and band gaps. While thiophene gives UV light (blue shift), silole has a visible absorption (red shift). Modified compounds suitable for both p-type and n-type semiconductors are identified. Good linear correlations are made between the degree of π-orbitals (DPO) parameters and energetic properties including band gaps, ionization energy and electron affinity, especially for thiophene-acenes. The current density vectors plotted onto the current-induced density (ACID) isosurface show a strong diatropic ring current at the peripheral CC bonds as compared to those of S/Si atoms of the structures designed.

使用DFT计算研究了庚烯，其氟化衍生物以及其甲硅烷基和噻吩稠合的取代类似物的性质。尽管可以将庚并烯视为p型半导体，但用F原子取代庚烯中的H会产生适合n型半导体应用的变化。硅烷和噻吩类似物表现出更大的重组能和带隙。噻吩发出紫外光（蓝移），而硅烷则具有可见吸收（红移）。确定了适用于p型和n型半导体的改性化合物。在π轨道（DPO）参数的度数与高能特性（包括带隙，电离能和电子亲和力）之间，尤其是对于噻吩并苯，具有良好的线性相关性。与设计结构的S / Si原子相比，C键。