MODELAGEM MOLECULAR DE COPOLÍMEROS ACEITADORES E DOADORES DE ELÉTRONS

Abstract

With the discovery that some polymers could conduct electricity there was a strong demand for new systems that could reproduce or improve the properties of metallic materials, mainly for ease of synthesis, lower cost, and lightness. Currently, more than 85% of the world production of photovoltaic cells involves the use of crystalline silicon. The introduction of new organic materials with donor and acceptor characteristics has been used to improve the gap properties of the materials. Copolymers formed from benzothiadiazole, fluorene and thiophene with promising photovoltaic properties were theoretically studied. The energetic, structural, electronic and optical properties were obtained with the semi-empirical AM1 method and the optical properties were obtained with the ZINDO semi-empirical method. It is observed from the theoretical study that the electronic and optical properties of the molecules improve when combined the donor and acceptor molecule of electrons.

Keywords

• Organic polymers
• Photovoltaic cells
• Hartree-Fock