Efecto del cambio estructural y de vacancias de oxígeno en las propiedades ópticas y electrónicas del V2O5 mediante primeros principios

The oxide V2O5 is a material of great interest because its properties can be modified in a reversible manner with changes of temperature or voltage. Recently, is has been observed that the band gap of V2O5 nanoparticles decreases as the temperature of calcination increases, during the synthesis. However, the origin of this effect is unknown. In this work, the effect of structural changes, observed by X ray diffraction, on the electronic structure of V2O5 has been studied using DFT+U with D3 van der Waals corrections. As results, the self-interaction U method showed better agreement with experimental data among others, and calculations suggested that the hypothesis that band gap variation with calcination temperature is due to structural changes, should be discarded. In addition, the effect of creating oxygen vacancies in V2O5, with concentrations of 1.1%, 2.5% and 5.0%, on electronic structure has been investigated with the same computational methods...

• Autores: Correal López, Sergio Andrés
• Tipo de recurso: Trabajo de grado de pregrado
• Fecha de publicación: 2020
• Institución: Universidad de los Andes
• Repositorio: Séneca: repositorio Uniandes
• Idioma: spa
• OAI Identifier: oai:repositorio.uniandes.edu.co:1992/51264
• Acceso en línea: http://hdl.handle.net/1992/51264
• Palabra clave: óxido de vanadio; Nanopartículas; Oxígeno; Óptica electrónica; Física
• Rights: openAccess
• License: http://creativecommons.org/licenses/by-nc-sa/4.0/