In this paper, tetraphenyldipyranylidene (DPPh) was considered as the primary organic molecule in organic field-effect transistors (OFETs). Electron-withdrawing atoms (F, Cl, and Br) were attached to the H-atoms of four peripheral phenyl groups of para-positions relative to the O-atoms of DPPh. The influences of different electron-withdrawing atoms on the electronic and optical properties, charge transport parameters, and charge carrier mobility were investigated at the M06-2X/6-311++G (d,p) level. The absorption and emission spectra were theoretically simulated and an intense peak in the visible region was obtained. Moreover, the charge injection energy barriers were calculated by considering Pt as the source electrode and a greater hole transport than electron transport was confirmed. Also, the obtained ratio of the hole/electron mobility shows that the insertion of the electron-withdrawing atoms in DPPh is a promising strategy to have an ambipolar or n-type semiconductor. Finally, DPPh-Br shows a greater performance in the OFETs.

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