Arylsilane derivatives of 1,3-diphenylisobenzofuran (DPBF) for better organic transistor applications and photophysical properties

Abstract

We have proposed and carefully investigated arylsilanes based on 1,3-diphenylisobenzofuran (DPBF) as potential new organic semiconductor candidates. To determine their band gaps, excitation energies, hole- (λH) and electron- (λE) reorganization energies, etc., of the modeled arylsilanes, the DFT calculations are performed at B3LYP/6-311++G level. The results reveal that these suggested arylsilanes have superior properties compared to several other well-known semiconductor materials. The geometric and electronic structures and absorption/emission spectra of these 42 molecules are calculated at PBE0/Def2-TZVP level. Ground and excited state properties of these arylsilanes in gas phase and in different organic solvents are studied. Compounds with λH>λE are better electron transport materials (ETMs), and those with λH<λE are better hole transport materials (HTMs). Furthermore, the study shows that these molecules can be employed as effective trifunctional materials, i.e., emitter, hole, and electron transporters in OLEDs due to their improved electron injection and transport balance.