STUDY OF Zn-O BASED TERNARY MATERIALS: CALCULATION OF ELECTRONIC PROPERTIES USING DFT
Felipe Mondaca 1; Nathalia Pérez 1; Matias Moscoso 1; Mauricio Arias 2; Carlos Guerrero 3; Sergio Conejeros 3; Arturo Martínez 4.
1. Facultad de Ingeniería, Universidad San Sebastián, Lago Panguipulli 1390, Puerto Montt, Chile 2. Departamento de Física, Universidad Católica del Norte, Avda. Angamos, 0610, Antofagasta, Chile 3. Departamento de Química, Universidad Católica del Norte, Avda. Angamos, 0610, Antofagasta, Chile 4. Centro de Investigación y de Estudios Avanzados del IPN Unidad Saltillo, Av. Industria Metalúrgica 1062, Parque Industrial Ramos Arizpe, 25900, Coahuila, Mexico
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Abstract
In this work, the electronic properties of ternary Zn–O-based compounds containing transition metals were investigated using Density Functional Theory (DFT) calculations, with an emphasis on band structure, magnetic ordering, and photocatalytic descriptors. Specifically, the study focuses on ZnRh2O4 and ZnV2O4. ZnRh2O4 exhibits an indirect band gap, whereas ZnV2O4 shows a direct band gap. For ZnRh2O4, the calculated electron and hole effective masses are me*= 0.65m0 and mh*= 2.74m0, respectively, with a dielectric constant of εr = 8.305. These results suggest that this material holds promising potential for photocatalytic applications. In contrast, for ZnV2O4, the calculated masses are me*= 2.26m0 and mh*= 1.93m0. The observed electronic properties are mainly associated with the transition metal d-orbitals and their influence on the band structure and magnetic ordering, both of which play a critical role in charge separation and carrier transport. These results highlight the potential of Zn–O-based ternary compounds for applications in energy-related fields, especially in photocatalysis, and demonstrate the capability of computational methods in predicting and tuning material properties.
Keywords: Ternary materials; DFT calculations; Electronic properties.