Theoretical Study on the Strain Energy and Reorganization Energy Based on Planar Grid Benzothiophene

Organic semiconductor materials are widely used in organic light-emitting diodes(OLEDs), organic field- effect transistors(OFETs), and organic solar cells(OSCs), but they still have some defects, such as poor mobility, which are not conducive to electron transport. In this paper, a series of novel organic charge-transporting nanomole-cules were designed and studied based on benzothiophene. Then the molecular structure and electronic properties were studied by using density functional theory, such as molecular orbitals, electrostatic potential, ionization potential, electron affinity, and reorganization energy. Furthermore, intramolecular weak interactions and the contribution of each vibrational mode to the reorganization energy were estimated using non -covalent interaction (NCI) analysis and normal mode analysis, respectively. The results showed that the reorganization energy decreased with the increase of benzothiophene and gridization effect. Compared with the monomer, the electron and hole reorganization energies were reduced by at least 0.394, and 0.056 eV, respectively, which proves that gridization effect is an effective way to reduce the reorganization energy.

Automated summary

In this study, a series of novel organic charge-transporting nanomolecules based on benzothiophene were designed and studied. The molecular structure and electronic properties were investigated using density functional theory, and the contribution of intramolecular weak interactions and each vibrational mode to the reorganization energy was estimated. The results showed that benzothiophene and the gridization effect could effectively reduce the reorganization energy.