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

Autor(es)

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

• Tipo de documento: Artigo Científico
• Fonte: CERAMICS INTERNATIONAL; v. 50, n. 17, p. 12-pg., 2024-06-26.

Resumo

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)

• Processo FAPESP: 22/16840-7 - Geração de ROS e atividade biocida superior do semicondutor AgNbO3: uma perspectiva teórica aprofundada
• Beneficiário: Marisa Carvalho de Oliveira
• Modalidade de apoio: Bolsas no Exterior - Estágio de Pesquisa - Pós-Doutorado
• Processo FAPESP: 21/01651-1 - CDMF - Centro de Desenvolvimento de Materiais Funcionais: estudo teórico de materiais multifuncionais com potencial aplicação antiviral
• Beneficiário: Marisa Carvalho de Oliveira
• Modalidade de apoio: Bolsas no Brasil - Pós-Doutorado
• Processo FAPESP: 21/11255-6 - Estudos e testes de dinâmica molecular Born-Oppenheimer em sistemas pequenos e no Ag3VO4
• Beneficiário: Guilherme Henrique Cruvinel
• Modalidade de apoio: Bolsas no Exterior - Estágio de Pesquisa - Mestrado
• Processo FAPESP: 13/07296-2 - CDMF - Centro de Desenvolvimento de Materiais Funcionais
• Beneficiário: Elson Longo da Silva
• Modalidade de apoio: Auxílio à Pesquisa - Centros de Pesquisa, Inovação e Difusão - CEPIDs
• Processo FAPESP: 20/11232-3 - Síntese, caracterização e avaliação toxicológica de partículas do compósito Ag3VO4\Ag
• Beneficiário: Guilherme Henrique Cruvinel
• Modalidade de apoio: Bolsas no Brasil - Mestrado