The nonlinear optical properties of AlPc-Cl organic compound using DFT and TD-DFT analysis, as well as filter optical-electrical properties

Abstract

The properties of nonlinear optical (NLO) are examined, and the results confirm the 2.19[Formula: see text]eV HOMO–LUMO mismatch. In the AlPc cluster, certain functional bond lengths and bond angles have been observed. Quantum chemical methods (density functional theory (DFT) and time-dependent density functional theory (TD-DFT)) and vibrational spectra properties of AlPc are studied. An X-ray pattern reveals the crystalline structure along the (242) orientation of AlPc organic thin layer. An ultraviolet-visible (UV–Vis) also shows the frequency selective behavior of the device. The absorbance of such layer exhibits a high value within UV range and two consecutive peaks within the visible range. Spin coating is used to make an organic diode based on the Aluminium phthalocyanine (AlPc-Cl) molecule. Under dark and light conditions, electrical characterization of Ag/AlPc/Si/Au is obtained. The diode’s high rectifying capability (about [Formula: see text] is subsequently discovered. While the height barrier is constant and saturation current is greatly reliant on light, the ideality factor of such a diode increases to 6.9 which confirms the nonideality of such a device. The Cheung–Cheung technique is employed to further the investigation and gain additional data such as series resistance and barrier height.