No abstract

No abstract

A series of diketopyrrolopyrrole-based small molecules have been designed to explore their optical, electronic, and charge transport properties as organic solar cell (OSCs) materials. The calculation results showed that the designed molecules can lower the band gap and extend the absorption spectrum towards longer wavelengths. The designed molecules own the large longest wavelength of absorption spectra, the oscillator strength, and absorption region values. The optical, electronic, and charge transport properties of the designed molecules are affected by the introduction of different π-bridges and end groups. We have also predicted the mobility of the designed molecule with the lowest total energies. Our results reveal that the designed molecules are expected to be promising candidates for OSC materials. Additionally, the designed molecules are expected to be promising candidates for electron and/or hole transport materials. On the basis of our results, we suggest that molecules under investigation are suitable donors for [6,6]-phenyl-C61-butyric acid methyl ester (PCBM) and its derivatives as acceptors of OSCs.

No abstract

No abstract

No abstract

No abstract

A series of D-π-A star-shaped molecules with triphenylamine (TPA) as a core, 1,8-naphthalimide (NI) derivatives as end groups, and different π-bridges have been designed to explore their optical, electronic, and charge transport properties as organic solar cell (OSC) materials. The calculation results showed that the star-shaped molecules can lower the material band gap and extend the absorption spectrum towards longer wavelengths. The designed molecules own the longest wavelength of absorption spectra, oscillator strength, and absorption region values. Our results suggest that the designed molecules are expected to be promising candidates for OSC materials. Additionally, the molecules with ethyne, thiophene, benzo[c][1,2,5]thiadiazole (BTA), and 2,3-dihydrothieno[3,4-b][1,4]dioxine (DTD) as π-bridges and 4-pyridne, 4-aniline, and H in NI fragments have better hole- and electron transporting balance and can act as nice ambipolar materials. The values of hole mobility of molecules with ethyne as a π-bridge and NI as an end group for Pna2(1) and P2(1)/c are 5.30 × 10(-3) and 1.27 × 10(-2) cm(2) V(-1) s(-1), respectively. On the basis of the investigated results, we suggest that molecules under investigation are suitable donors of [6,6]-phenyl-C61-butyric acid methyl ester (PCBM) and its derivatives are acceptors of solar cells.