Unraveling the morphology-structure-property relationship of silver orthovanadate p-semiconductor: Experimental and theoretical investigation

Author(s)

Cruvinel, Guilherme Henrique ; de Oliveira, Regiane Cristina ; de Oliveira, Marisa Carvalho ; Pinatti, Ivo Mateus ; Ribeiro, Renan Augusto Pontes ; Longo, Elson

• Document type: Journal article
• Source: CERAMICS INTERNATIONAL; v. 50, n. 17, p. 12-pg., 2024-06-26.

Abstract

Silver vanadate (Ag 3 VO 4 ) is considered one of the most important semiconductors. It finds practical applications in electrochemical cells, as bactericidal and virucidal agents, in photocatalysis, and environmental remediation. Despite the impressive experimental progress, the dependence of the properties of a material is strongly linked to its chemical composition and structure. In this sense, the peculiar physical -chemical properties of the vanadate ' s class have become important. However, the fundamentals of structure in this material remain poorly understood, and the theoretical insight into the morphology linked to its properties is completely missing. In the present study, different synthesis times were tested in the obtention of Ag 3 VO 4 crystals by the microwave -assisted hydrothermal method, and their properties were discussed based on experimental results and quantum mechanics simulations. Structural characterizations (XRD, Raman and UV - vis spectroscopy, FE-SEM, and TEM analyses) confirmed the material order at short, medium, and long-range. Theoretical calculations contributed to identifying the atom distribution in the structure, nature of the type of electronic transition, and density of states present in the valence and conduction bands. The topological analysis of the electron density indicated transit chemical interactions and unexpected argentophilic interactions, and Mulliken, Hirshfeld and Bader population analysis provided the charges present on the chemical elements of the crystal. Predicted theoretical surface shapes and their stabilities were evaluated along with FE-SEM images. (AU)

• FAPESP's process: 22/16840-7 - ROS generation and enhanced biocide activity of AgNbO3 semiconductor: an in-depth theoretical perspective
• Grantee: Marisa Carvalho de Oliveira
• Support Opportunities: Scholarships abroad - Research Internship - Post-doctor
• FAPESP's process: 21/01651-1 - CDMF - Functional Materials Development Center: theoretical study of multifunctional materials with potential antiviral application
• Grantee: Marisa Carvalho de Oliveira
• Support Opportunities: Scholarships in Brazil - Post-Doctoral
• FAPESP's process: 21/11255-6 - Born-Oppenheimer molecular dynamics studies and tests in small systems and in Ag3VO4
• Grantee: Guilherme Henrique Cruvinel
• Support Opportunities: Scholarships abroad - Research Internship - Master's degree
• FAPESP's process: 13/07296-2 - CDMF - Center for the Development of Functional Materials
• Grantee: Elson Longo da Silva
• Support Opportunities: Research Grants - Research, Innovation and Dissemination Centers - RIDC
• FAPESP's process: 20/11232-3 - Synthesis, characterization and toxicological evaluation of particles of Ag3VO4\Ag composite
• Grantee: Guilherme Henrique Cruvinel
• Support Opportunities: Scholarships in Brazil - Master