Molecular Models for Organic Photovoltaics

• Grant number: 18/22948-0
• Support Opportunities: Scholarships abroad - Research
• Start date: March 23, 2019
• End date: January 25, 2020
• Field of knowledge: Physical Sciences and Mathematics - Physics - Atomic and Molecular Physics
• Principal Investigator: Márcio Teixeira do Nascimento Varella
• Grantee: Márcio Teixeira do Nascimento Varella
• Host Investigator: Mario Cesar Barbatti
• Host Institution: Instituto de Física (IF). Universidade de São Paulo (USP). São Paulo , SP, Brazil
• Institution abroad: Aix-Marseille Université (AMU), France

Abstract

The present Proposal would fund a sabbatical year for the Applicant, who has the intention to diversify his research lines. The idea is to develop molecular models relevant to organic photovoltaics, and to become acquainted with leading-edge computational techniques for electronic structure and nonadiabatic molecular dynamics co-developed by Prof. Mario Barbatti, who will host the visit at the Aix-Marseille University (France). The scientific goals are:(i) To study the nonadiabatic dynamics of the excited states of molecular models for copolymers used in highly efficient organic solar cells,employing surface hopping techniques; (ii) To survey the excited-state spectrum of copolymer:fullerene interfaces in search of molecular-level insights into the higher efficiency of solar cells based on copolymers built on thiophene trimers as donor sites,with respect to those built on thiophene monomers. (iii) To implement a Frenkel exciton model based on Förster dipole-dipole intermonomer interactions, as a first realistic step towards future models that will account for more accurate descriptions of the intermonomer couplings, and also for nonadiabatic dynamics. Those studies will consist of first-hand applications of computational methods developed very recently, in particular the analytical gradients for the long-range corrected time-dependent density functional tight binding method, which will be crucial for the goals (i) and (ii) above. Prof. Mario Barbattiis a worldwide acknowledge leader in molecular photo-induced processes and nonadiabatic dynamics. The Aix-Marseille University will provide an appropriate environment for the development of the Research Project since other theoretical and experimental groups are involved with closely related research activities.

Scientific publications

(References retrieved automatically from Web of Science and SciELO through information on FAPESP grants and their corresponding numbers as mentioned in the publications by the authors)

VARELLA, MARCIO T. DO N.; STOJANOVIC, LJILJANA; VUONG, VAN QUAN; IRLE, STEPHAN; NIEHAUS, THOMAS A.; BARBATTI, MARIO. How the Size and Density of Charge-Transfer Excitons Depend on Heterojunction's Architecture. Journal of Physical Chemistry C, v. 125, n. 10, p. 5458-5474, MAR 18 2021. (18/22948-0)