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Ab initio calculations presented in this work are performed to investigate the geometry, interaction energy and bonding properties of binary complexes formed between neutral ethanol and tetracene molecules. Two different geometries were applied for the study. The interaction energies between molecules in the complex posses minimum at the distance of about 3.6 Å among oxygen atom in ethanol and the...
Application of the method of quantum-mechanical calculations allowed for studies of variability of interactions between molecules of ethanol and tetracene. Entanglement of quantum states is seen during calculations in two ways: as a change of electric dipole moment and as an increase of the basis set superposition error (BSSE) with decreasing distance between molecules under study. There are observed...
Hole mobility in the polycrystalline layers of anthrone and anthraquinone differs in one order of magnitude in spite of nearly the same crystalline structure. The origin of this difference was determined with use of the quantum-mechanical calculations carried out at the density functional theory level using the B3lYP functional in conjunction with the 6-311++G(d,p) basis set. Based on theses calculations,...
The electronic structure of anthrone and anthraquinone molecules in the gas state and in the simulated crystal unit cell were calculated with time dependent-density functional theory (TD-DFT) method. The values of dipole moment of single molecule and of single crystal unit cell were also determined with TD-DFT method. The results of TD-DFT were compared with known crystal structures of both compounds...
Complex analyzes were made using methods of molecular quantum mechanics to investigate the effect of the dipole moment of the molecule carrier drift mobility in polycrystalline layers composed of anthrone and anthrachinone molecules. The differences in the measured mobility values seems to be originated in the variations of the geometry of the frontier orbitals rather than the differences inherent...
Indium-diffused CuInSe2 n-p homojunction was fabricated and investigated. The dark current-voltage and capacitance-voltage characteristics of the homojunction at room temperature have been measured to characterize the junction properties and its parameters. Photoelectric characteristics of the junction have been also examined, including current-voltage characteristic under illumination with white...
The voltage-dependent photocurrent and the short-circuit photocurrent generated by the modulated light in the In/p-CuInSe_{2} junction were measured. The results suggest that the recombination of carriers occurs in the metal-semiconductor interface as well as in the recombination centres present in the space charge region of the junction. Both the interface recombination and the recombination in the...
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