La détermination des propriétés structurales, énergétique et électronique par des calculs ab-initio d’un matériau moléculaire

Abstract

The discovery of the electronic properties of molecular materials in the mid-20th century has given a significant boost to the vast field of microelectronics. Poly 3,4-ethylenedioxythiophene (PEDOT) is one of the most promising materials in the field of bioelectronics due to its combined characteristics of conductivity, stability, transparency, and biocompatibility. In this theoretical work, using the molecular modeling and simulation software Gaussian 09, we employ both HF (Hartree-Fock) and DFT (Density Functional Theory) methods to obtain the structural, vibrational, and electronic properties of PEDOT. We also perform molecular orbital calculations such HOMO-LUMO orbitals. These calculations allow us to explore the fundamental properties of this molecule, understand its chemical interactions, and predict its performance in specific applications. They provide crucial insights for optimizing the design and use of poly 3,4-ethylenedioxythiophene in the field of bioelectronics.