RT Conference Proceedings
T1 Improved prediction of the optical properties in pi-conjugated polymers: the case of benzochalcogenodiazole-based copolymers with different heteroatom substitution
A1 Gámez Valenzuela, Sergio
A1 Badía-Domínguez, María Irene
A1 Herrero-Carvajal, Daniel
A1 Gibson, G. L.
A1 Seferos, D. S.
A1 López-Navarrete, Juan Teodomiro
A1 Ruiz-Delgado, María del Carmen
K1 Polímeros
K1 Semiconductores de banda estrecha
AB Donor−acceptor (D−A) approach to conjugated polymer design has become a widely used method for preparing conjugated polymers with narrow band gaps.1 One outstanding D−A polymer is poly(cyclopentadithiophene)benzothiadiazole, PCPDTBT (P1 in Figure 1), for which power conversion efficiencies in solar cells of 4.5-5.5% are reported.2 In this work, we use resonance Raman (RR) and density functional theory (DFT) calculations to investigate the tuning of the electronic and structural properties of cyclopentadithiophene-benzochalcogenodiazole D−A polymers, wherein a single atom in the benzochalcogenodiazole unit is varied from sulfur to selenium to tellurium (Fig. 1).3 Sophisticated DFT calculations have been carried out using long-range corrected functionals, considering both tuned and default range-separation parameters, aiming at predicting their optical and charge transport properties. In addition, the nature of the electronic excitation is described by analyzing the enhancement pattern in the RR spectra using Raman excitation wavelengths coincident with the various transitions in the copolymers.
YR 2019
FD 2019-01-16
LK https://hdl.handle.net/10630/17147
UL https://hdl.handle.net/10630/17147
LA eng
NO Universidad de Málaga. Campus de Excelencia Internacional Andalucía Tech
DS RIUMA. Repositorio Institucional de la Universidad de Málaga
RD 25 ene 2026