Theoretical Studies of Electronic Transition Characteristics of Zn-ZnO Interface

Electron transfer processes play a crucial role in chemical, physical, and electronic systems, particularly in metal-semiconductor interfaces used in devices like photovoltaics and LEDs. Among these, the Zn/ZnO interface is notable for its practical applicability, owing to ZnO’s wide bandgap and semiconductor properties. Despite theoretical models, the detailed impact of material-specific optical constants on reorientation energy and electron transfer rate remains inadequately characterized. This study theoretically investigates the electronic transition characteristics at the Zn–ZnO interface by calculating the reorientation energy and electron transfer rate using quantum theory and MATLAB-based simulations. Findings demonstrate that electron transfer rate increases with decreased orientation energy, driven by enhanced energy level alignment. Maximum orientation energy (0.408 eV) was observed at 4.06 eV, with corresponding lowest transfer rate, whereas minimum orientation energy (0.334 eV) at 2.119 eV yielded higher transfer rates. The refractive index and dielectric constants derived from extinction and refraction coefficients significantly affect transition parameters. This work provides a detailed theoretical framework combining quantum transition models with empirical refractive and dielectric data to quantify energy alignment and transfer efficiency at a Zn/ZnO interface. The results offer a refined approach to predicting and optimizing electron transfer behavior in Zn/ZnO-based optoelectronic devices, informing future material design for enhanced energy conversion efficiency.