Abstract

This work employs first-principles calculations to analyze the 4f-related electronic transitions in rare-earth-doped ZnO luminous materials. The peculiar luminous characteristics of rare-earth-doped ZnO, which are mostly attributed to the presence of rare-earth dopants, have made it an attractive option for optoelectronic applications. We perform extensive electronic structure simulations in this study using Density Functional Theory (DFT), with a particular emphasis on the interactions between rare-earth ion 4f orbitals and the ZnO host matrix. Our findings shed light on the mechanisms controlling the material’s luminous behavior by revealing minute details of the electronic transitions connected to the 4f orbitals. We thoroughly investigate the effects of several rare-earth dopants on the overall optical characteristics as well as the energy levels and transition probabilities. Also, the influence of local coordination environments and crystal field effects on 4f-related electronic transitions is investigated, offering important new information for the development and refinement of luminous materials tailored to particular uses. We also examine the effects of external parameters like temperature and pressure on the 4f-related transitions, providing a thorough knowledge of the stability and functionality of rare-earth-doped ZnO in a variety of settings. The results of this work open the door to the rational design of sophisticated luminous materials with customized optical properties for lighting, displays, and sensing applications. They also contribute to a fundamental knowledge of the electrical structure of rare-earth-doped ZnO.

Keywords:Rare-earth doping; ZnO luminescent materials; 4f-related electronic transitions; First-principles calculations; Optoelectronic applications