Find in Library

Conjugated polymers are promising materials for various cutting-edge technologies, especially for organic conducting materials and in the energy field. In this work, we have synthesized a new conjugated polymer and investigated the effect of distance between bond layers, side-chain functional groups (H, Br, OH, OCH₃ and OC₂H₅) on structural characteristics, phase transition temperature (T), and electrical structure of C₁₃H₈OS using Density Functional Theory (DFT). The structural characteristics were determined by the shape, network constant (a, b and c), bond length (C–C, C–H, C–O, C–S, C–Br and O–H), phase transition temperatures, and the total energy (E_tot) on a base cell. Our finding shows that the increase of layer thickness (h) of C₁₃H₈OS–H has a negligible effect on the transition temperature, while the energy bandgap (E_g) increases from 1.646 eV to 1.675 eV. The calculation of bond length with different side chain groups was carried out for which C₁₃H₈OS–H has C–H = 1.09 Å; C₁₃H₈OS–Br has C–Br = 1.93 Å; C₁₃H₈OS–OH has C–O = 1.36 Å, O–H = 0.78 Å; C₁₃H₈OS–OCH₃ has C–O = 1.44 Å, O–H =1.10 Å; C₁₃H₈OS–OC₂H₅ has C–O = 1.45 Å, C–C = 1.51Å, C–H = 1.10 Å. The transition temperature (T) for C₁₃H₈OS–H was 500 K < T < 562 K; C₁₃H₈OS–Br was 442 K < T < 512 K; C₁₃H₈OS–OH was 487 K < T < 543 K; C₁₃H₈OS–OCH₃ was 492 K < T < 558 K; and C₁₃H₈OS–OC₂H₅ was 492 K < T < 572 K. The energy bandgap (E_g) of Br is of E_g = 1.621 eV, the doping of side chain groups H, OH, OCH_3, and OC₂H₅, leads to an increase of E_g from 1.621 eV to 1.646, 1.697, 1.920, and 2.04 eV, respectively.