Optimized Properties of Electronic Structure of BEDT-TTF Molecules

Abstract

The objective of this paper is to report a study on the electronic properties of BEDT-TTF, one of the most important organic semiconductors, by means of density functional theory (DFT) techniques in the DMol³ code. The optimized molecular structure was used to perform this calculation, and three exchange–correlation functionals (LDA-PWC, GGA-PBE, hybrid B3LYP) were employed – to access the frontier molecular orbitals (HOMO and LUMO). Sensitivity differences were significant in energy gap, and the B3LYP model was closer to reality and superior for electronic stability as well as reactivity prediction. According to the computations, due to its narrow band gap and a large π–conjugated system, the compound should have high electronic conduction performance which has been proved in solid state physics also for those organic superconducting salts. The study demonstrates the significance of theoretical modeling in understanding electron transport mechanisms and influencing future development of new derivatives for organic electronic applications.