The electronic structure and structural and optoelectronic properties of hexathiopentacene (HTP) nanorings have been carried out by density functional theory (DFT) and time-dependent DFT (TD-DFT). Herein, the binding energy per atom, ionization potential, electron affinity, chemical hardness, highest occupied molecular orbital (HOMO)–lowest unoccupied molecular orbital (LUMO) gap, refractive index, charge distributions, absorbance spectra and non-linear optical properties have been measured. The calculations on these nanorings show that the HOMO–LUMO gaps range from 1.87 eV to 1.28 eV, which corresponds to the bandgap of known photovoltaic semiconductors, while the absorbance spectrum increases from 674 nm (1.84 eV) to 874 nm (1.42 eV), which indicates that the HTP nanorings absorb more light as the nanoring size is increased. From the binding energy, the stability of the HTP nanorings is higher than that of the HTP structure. Our results show that an increase in the size may play a significant role in improving the design of optoelectronic devices based upon these HTP nanorings.

六硫代并五苯（HTP）纳米环的电子结构，结构和光电性能已通过密度泛函理论（DFT）和时变DFT（TD-DFT）进行了研究。此处，每个原子的结合能，电离势，电子亲和力，化学硬度，最高占据分子轨道（HOMO）-最低未占据分子轨道（LUMO）间隙，折射率，电荷分布，吸收光谱和非线性光学性质测量。对这些纳米环的计算表明，HOMO-LUMO间隙的范围为1.87 eV至1.28 eV，与已知的光伏半导体的带隙相对应，而吸收光谱则从674 nm（1.84 eV）增加到874 nm（1.42 eV），这表明，随着纳米环尺寸的增加，HTP纳米环会吸收更多的光。从结合能来看，HTP纳米环的稳定性高于HTP结构的稳定性。我们的结果表明，尺寸的增加可能在改善基于这些HTP纳米环的光电器件的设计中起重要作用。