Photovoltaic parameters and computational spectroscopic investigation of third order nonlinear optical of CuPc/Si organic diode

The organic diode based on copper phthalocynanine (CuPc) molecule is manufactured by spin coating route. The electrical characterization of Au/CuPc/Si/Al under dark and light is achieved. High rectifying of diode around 11×105 is then revealed. Ideality factor of such diode is increasing by light from 2.28 to 3.3 while height barrier is still constant and saturation current is strongly dependent on light. Cheung-Cheung technique is used to deep the study and obtains others parameters like series resistance and barrier height. Photovoltaics parameters of as-grown diode are assessed and end up to an efficiency of [0.2−0.4]. Nonlinear optical NLO properties are investigated and results confirm the discrepancy HOMO-LUMO of 2.19eV. Selected the functional bond lengths and bond angles in the CuPc cluster are evidenced. The electric dipole moment, the average polarizability, and second Hyperpolarizability for CuPc compound are studied. •CuPc/Si heterojunction fabricated by Low cost spin coating technique.•The I–V and C–V characteristics are well studied and discussed.•Effect of light on I–V and frequency on C–V are studied.•Nonlinear optical properties and Optical spectroscopic are also investigated.•Optical properties are well studied using time-dependent density functional (TDDFT) method.