CPE Seminar on Evaluating the Electronic Properties of Organic Conjugated Materials by Silico Design and Raman Spectroscopy by Prof Maria Carmen Ruiz Delgado

EVALUATING THE ELECTRONIC PROPERTIES OF ORGANIC CONJUGATED MATERIALS BY IN SILICO DESIGN AND RAMAN SPECTROSCOPY

M. Carmen Ruiz Delgado¹

¹ University of Málaga, Department of Physical Chemistry, Málaga, Spain

E-mail: carmenrd@uma.es

 Organic p-conjugated systems have widespread applications, such as OFETs, OLEDs, solar cells or (bio)sensors.[1] To advance in this research field, deciphering the mechanisms involved on how sensitive the structural and electronic properties are to specific molecular ordering is essential.[2] Based on trial-and-error approach, the design of novel materials generally involves an expensive and environmentally unfriendly methodology that strongly contrasts with the ecological transition spirit. In this sense, computational design offers a green alternative to experimental laboratory research. On the other hand, Raman spectroscopy is a fast and nondestructive characterization tool widely used to evaluate the structural and electronic properties of pi-conjugated materials. In this contribution, we present some of our more recent investigations on this field dealing with the better understanding of the complex structure-properties relationships of organic conjugated materials.[3] For this purpose, we use a joint experimental and theoretical approach that links DFT calculations with Raman spectroscopy. Overall, our findings open the door to the control of the degree of the π-conjugation of organic materials for their subsequent synthesis and real applications ranging from sensing to electronics.  

References

[1] T. Someya, T. Sekitani, S. Iba, Y. Kato, H. Kawaguchi, T. Sakurai, PNAS, 2004, 101, 9966-9970.

[2] O. Ostroverkhova, Chem. Rev., 2016, 116, 13279–13412.

[3] a) S. Mosca, A. Milani, C. Castiglioni, V. Hernandez Jolin, C. Meseguer, J. T López Navarrete, C. Zhao, K. Sugiyasu, M. C. Ruiz Delgado, Macromolecules 2022, 55, 9, 3458–3468. b) I. Badía-Domínguez, S. Canola, V. Hernandez Jolin, J. T López Navarrete, J. C Sancho-García, F. Negri, M. C. Ruiz Delgado, J. Phys. Chem. Lett. 2022, 13, 26, 6003–6010. c) S. Gámez-Valenzuela, B. Gómez-Lor, M. Echeverri, J. I. Martínez, M. C. Ruiz Delgado, J. Mater. Chem. C 2020, 8, 15759.