A diagnosis approach for semiconductor properties evaluation from ab initio calculations: Ag-based materials investigation

Autor(es)

da Silveira Lacerda, Luis Henrique ^[1] ; Longo, Elson ^[2] ; Andres, Juan ^[3] ; San-Miguel, Miguel Angel ^[1]

Afiliação do(s) autor(es)

^[1] Univ Estadual Campinas, Sao Paulo - Brazil

^[2] Univ Fed Sao Carlos, CDMF UFSCAR, Sao Carlos, SP - Brazil

^[3] Univ Jaume 1, Castellon de La Plana - Spain

• Tipo de documento: Artigo Científico
• Fonte: Journal of Solid State Chemistry; v. 305, JAN 2022.
• Citações Web of Science: 0

Resumo

Ag-based semiconductors have been extensively employed as photocatalysts for several decades due to their excellent electronic properties, photochemical properties, and relatively low synthesis cost. In this work, the alpha-Ag2WO4, beta-Ag2WO4, gamma-Ag2WO4, alpha-AgVO3, beta-AgVO3, alpha-Ag2MoO4, beta-Ag2MoO4, Ag2CrO4, and Ag3PO4 materials were systematically investigated by DFT/B3LYP calculations. The structural features were described by cations coordination, cluster distortion degree, and structure formers and modifiers. In turn, the evaluation of electronic properties indicates band gap values in the range of 2.54 eV-4.32 eV. The calculated density of charge carriers shows that the holes are the predominant charge carrier for all evaluated semiconductors, except for alpha-Ag2MoO4. The effective masses of charge carriers were also computed, and good stability for generated electrons and holes are expected for alpha- and beta-Ag2WO4, alpha-AgVO3, beta-AgVO3, beta-Ag2MoO4, Ag2CrO4, and Ag3PO4 materials. Finally, the valence and conduction band edge potentials point to the Ag-based semiconductors as promising candidates for photocatalytic and biocide activities. (AU)

• Processo FAPESP: 16/23891-6 - Modelagem computacional da matéria condensada
• Beneficiário: Alex Antonelli
• Modalidade de apoio: Auxílio à Pesquisa - Temático
• Processo FAPESP: 17/26105-4 - EMU concedido no processo 2016/23891-6 cluster computacional de alto desempenho
• Beneficiário: Alex Antonelli
• Modalidade de apoio: Auxílio à Pesquisa - Programa Equipamentos Multiusuários
• Processo FAPESP: 20/03780-0 - Estudo teórico-computacional de materiais semicondutores com potencial fotocatalítico
• Beneficiário: Luis Henrique da Silveira Lacerda
• Modalidade de apoio: Bolsas no Brasil - Pós-Doutorado
• 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