Theoretical study of optoelectronic and thermodynamic properties of molecule 4-[2-(2-N,N-dihydroxy amino thiophene)vinyl]benzanamine: Influence of hydroxyl position

Abstract In this work we have theoretically determined the optoelectronic and thermodynamic properties of the donor-acceptor molecule 4-[2-(2-N,N-dihydroxy amino thiophene)vinyl]benzanamine and study the influence of the position of the hydroxyl group on some of the optoelectronic properties. The results obtained from the B3LYP, B3PW91 and RHF methods by employing the 6−311++G∗∗ basis set show that 4-[2-(2-N,N-dihydroxy amino thiophene)vinyl]benzanamine and N,N-dihydroxy-4[2-(2-amino thiophene)vinyl]benzanamine are semiconductor materials with good optoelectronic properties and may have applications in thin films, photonics, electronics, optoelectronics, etc. We also observed that the position of the hydroxyl group in the molecules influences their optoelectronic and thermodynamic properties.