Optimization of Zinc and Aluminum Hydroxyquinolines for Applications as Semiconductors in Molecular Electronics

This work explores the dispersed heterojunction of tris-(8-hydroxyquinoline) aluminum (AlQ₃) and 8-hydroxyquinoline zinc (ZnQ₂) with tetracyanoquinodimethane (TCNQ) and 2,6-diaminoanthraquinone (DAAq). Thin films of these organic semiconductors were deposited and analyzed, with their structures calculated with the B3PW91/6-31G** method. The optimized structure for AlQ₃-TCNQ, AlQ₃-DAAq, is achieved by means of three hydrogen bonds, whereas for ZnQ₂-DAAq, two hydrogen interactions are predicted. These structures were recalculated including the GD3 dispersion term. A stable ordering was also achieved for AlQ₃-TCNQ-GD3, AlQ₃-DAAq-GD3, and ZnQ₂-DAAq-GD3 with four and two hydrogen contacts for the former and the two latter, respectively. Infrared (IR) and UV-visible spectroscopy confirmed these theoretical predictions, in addition to obtaining the optical band gap for the films. The optical band gap values ranged between 1.62 and 2.97 eV (theoretical) and between 2.46 and 2.87 eV (experimental). Additional optical parameters and electrical behavior were obtained, which indicates the potential of the films to be used as organic semiconductors. All three films showed transmittance above 76%, which also broadens the range of applications in electrodes, transparent transistors, or photovoltaic cells. Devices fabricated using these materials displayed ohmic electrical behavior, with peak current values between 2 × 10⁻³ and 6 × 10⁻³ A.