Quantum Transport Properties of Single Organic Molecule as a Promising Candidate for Laser Active Medium

Abstract

Porphyrin molecular junctions are of particular interest because of its electronic and structural features, which introduce it as a suitable candidate for optical and thermoelectric applications. Utilizing the density functional theory (DFT) methods, and the Green’s function formulism, this work involves a theoretical investigation of optical, structural, electronic and thermoelectric properties of porphyrin chains with different molecular lengths. This work predicates an important result, which is an increase of the porphyrin units (1n – 5n), leads to a significant increase of the emission oscillator strength (fem) (0.371 – 4.36). In contrast, the lowest electrical conductance (4×10-5), is presented via the longest molecular length (5.403nm), while it exhibits the highest thermopower (-11.98 µVK-1). This may aids in innovate promising new candidates for the design of optical and thermoelectric devices, as well as the active mediums for lasers.