Numerical DFT calculations on electronic, optical and charge transport properties of π-conjugated polymers for OLED application

In this paper, the optoelectronic properties of conjugated polymers (BPA-PPV and BPA-2TH) were investigated using density functional theory (DFT) calculations. Theoretical calculations were performed to predict the electronic, optical and charge transport properties, using TDDFT and Marcus theories. BPA-2TH polymer shows a better absorption with a maximum absorption wavelength $\lambda_{\mathrm{a}\mathrm{b}\mathrm{s}}=486$ nm and a green emission properties with a maximum wavelength $\lambda_{\mathrm{e}\mathrm{m}\mathrm{i}\mathrm{s}}=508$ nm. The calculated results showed, also, that BPA-2TH has the better electron and hole mobility. Based on these results, we have estimated the electron and hole injection barriers by introducing the studied compounds in a multilayer OLED structure.