Theoretical Study of Charge Transport Properties of Curved PAH Organic Semiconductors

Curved polycyclic aromatic hydrocarbons (PAHs) exhibit distinctive geometric and electronic structures, rendering them highly promising in addressing issues of solubility and air stability, which are faced for large linear arene $\pi$-conjugated organic semiconductors. In this study, a series of surface-curved PAHs and the heteroatom doped derivatives are selected and designed, and the relationship between electronic structure and charge transport properties of these molecules is investigated by using density functional theory (DFT). And the effects of sulfur/oxygen, nitrogen and boron doping on the charge transport performance of curved PAH semiconductors are explored. The results show that curved PAHs exhibit improved solubility and stability, with the degree of molecular curvature significantly affecting the material's transport properties.