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In the present work, density functional theory was used at the B3LYP, CAM-B3LYP and B3PW91 levels with the 6–311 +  + G (d, p) basis set, in other to study the structural, optoelectronic, nonlinear optical, piezoelectric and thermodynamic properties of 4-[2-(2-N, N-dihydroxy amino thiophene) vinyl] benzenamine (DATVB) molecule doped with chlorine and fluorine respectively. The results obtained show that doping significantly improves the properties of this material. The materials obtained after doping 4-[2-(2-(5-(bis (chlorooxy) amino) thiophene) vinyl] benzenamine (BCATVB) and 4-[2-(2-(5-(bis (fluorooxy) amino) thiophene) vinyl] benzenamine (BFATVB) are good semiconductors because their gap energy is range between 1 and 1.5 eV which is less than 3 ev. Their first order hyperpolarizabilities ($${\beta }_{mol}$$ β mol ) are very high compared to para-nitroaniline (p-NA) known as reference molecule for nonlinear optical properties. The obtained results predisposes them as good nonlinear optical materials with applications in photonics, optical signal processing devices, dynamic imaging, data storage and computer devices. The piezoelectric and pyroelectric coefficients of the fluorinated molecule are higher than those of the reference organic molecule polyvinylidene fluoride. This led us to the conclusion that, these molecules can also be used for applications in piezoelectricity.

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