Comprehensive theoretical studies of Sn and Ti doping induced modulation in electronic and optical properties of Na2ZnP2O7 compounds using GGA + U approach

Abstract

In this study, we present a comprehensive analysis of the optical properties in Na2ZnP2O7 host matrix doped with Ti and Sn ions. Employing ab-initio density functional theory (DFT) calculations, the influence of dopants on host matrix properties are evaluated. We utilize the GGA functional for structural and energetic insights, while GGA + U is employed to elucidate structural, electronic, and optical characteristics. The feasibility of Ti and Sn doped Na2ZnP2O7 is shown based on the formation energy. Intriguing electronic and optical features emerge within the Na2ZnP2O7 electronic band gap due to Ti and Sn dopants, resulting in the modifications to band structure and dielectric functions. The current investigation highlights Sn-doped Na2ZnP2O7 nonmagnetic nature and Ti-doped Na2ZnP2O7 ferromagnetic character. These findings provide valuable insights into the influence of dopant atoms in diphosphate compounds and offer significant implications for the development of novel and efficient luminescent materials.