Conduction band structure of high-mobility organic semiconductors and partially dressed polaron formation

Computational Approaches for Organic Semiconductors: From Chemical and Physical Understanding to Predicting New Materials

“…Similar to the other descriptors discussed above, the electronic band structures of crystals derived for π-conjugated molecules can be evaluated with DFT . Microscopic properties such as bandgaps, band widths, and effective masses can be obtained from these calculations. − Fonari et al investigated the impact of exact exchange on the evaluating band structures (Figure ). This work observed that in molecular crystals like pentacene, the bandgap and effective mass increase linearly with an increase in exchange.…”

Advances in organic semiconductors for photocatalytic hydrogen evolution reaction

“…Organic photocatalysts often have a conjugated aromatic ring structure, enabling good light absorption and excitation capabilities and facilitating electron transport in molecular materials 48 . The transport of excitons is often realized through a band-like transport mode in the photochemical reaction process of reported organic photocatalysts 49 . This mode involves the transport of excitons formed by the transition of electrons between molecular energy levels within the molecular material.…”

Surface crystallinity enhancement in organic solar cells induced by spinodal demixing of acceptors and additives

“…UPS and LEIPS measurements can only be used to collect the secondary electrons from the surface (several nanometers) of the sample, so the UPS and LEIPS results actually characterize the property of the film surface. [50][51][52] The summarized surface energy level parameters of ITIC and Y6 films with different treatments (with or without additives; with or without TA) are listed in Table 1, and the UPS and the LEIPS profiles of ITIC and Y6 neat films with different treatments are provided in Fig. S9 and S10 (ESI †), respectively.…”