New insights into the nature of the bandgap of CuGeO3 nanofibers: Synthesis, electronic structure, and optical and photocatalytic properties

Autor(es)

Suzuki, V. Y. ^[1] ; Amorin, L. H. C. ^[1] ; de Paula, N. H. ^[1] ; Albuquerque, A. R. ^[2] ; Li, M. Siu ^[3] ; Sambrano, J. R. ^[4] ; Longo, E. ^[5] ; La Porta, F. A. ^[1]

Afiliação do(s) autor(es)

^[1] Fed Technol Univ Parana, Lab Nanotechnol & Computat Chem, Ave Pioneiros 3131, BR-86036370 Londrina, Parana - Brazil

^[2] Univ Fed Rio Grande do Norte, Inst Chem, UFRN, BR-59078970 Natal, RN - Brazil

^[3] Univ Sao Paulo, Sao Carlos Inst Phys, BR-13560970 Sao Carlos, SP - Brazil

^[4] Sao Paulo State Univ, INCTMN UNESP, Modeling & Mol Simulat Grp, BR-17033360 Bauru, SP - Brazil

^[5] Univ Fed Sao Carlos, INCTMN UFSCar, POB 676, BR-13565905 Sao Carlos, SP - Brazil

• Tipo de documento: Artigo Científico
• Fonte: MATERIALS TODAY COMMUNICATIONS; v. 26, MAR 2021.
• Citações Web of Science: 0

Resumo

The influence of the surfactant on the physical properties of CuGeO3 (CGO) nanocrystals synthesized from a microwave-assisted hydrothermal method is discussed by a combination of experimental and theoretical approaches. Our results, however, revealed that the surfactant has a critical role in the stabilization of the desired orthorhombic CGO structure consist of many well-defined long nanofibers with a median diameter and the dispersion size of 9.1 nm and 3.7 nm, respectively. These findings confirm that these samples experimentally have a direct band gap (at about 2.74-2.93 eV) and also that the hybrid Heyd-Scuseria-Ernzerhof (HSE06) is the density functional most recommended for the computational simulations of these systems. All the synthesized materials presented a broad photoluminescence band centered at the blue region, with two characteristic emission peaks, at about 2.55 eV and 2.80 eV, respectively. Our champion catalyst (CGO (40 %)) degrades 50 % of the methylene blue solution for about 60 min. (AU)

• 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: 19/08928-9 - Modelagem e Simulações da Funcionalização de Nanotubos Porosos Inorgânicos
• Beneficiário: Julio Ricardo Sambrano
• Modalidade de apoio: Auxílio à Pesquisa - Regular