Joint Experimental and Theoretical Analysis of Order Disorder Effects in Cubic BaZrO(3) Assembled Nanoparticles under Decaoctahedral Shape


Autoria(s): MOREIRA, Mario Lucio; BUZOLIN, Prescila Glaucia Cristianine; LONGO, Valeria Moraes; NICOLETI, Nelio Henrique; SAMBRANO, Julio Ricardo; SIU LI, Máximo; VARELA, Jose Arana; LONGO, Elson
Contribuinte(s)

UNIVERSIDADE DE SÃO PAULO

Data(s)

20/10/2012

20/10/2012

2011

Resumo

Periodic first-principles calculations based on density functional theory at the B3LYP level has been carried out to investigate the photoluminescence (PL) emission of BaZrO(3) assembled nanoparticles at room temperature. The defect created in the nanocrystals and their resultant electronic features lead to a diversification of electronic recombination within the BaZrO(3) band gap. Its optical phenomena are discussed in the light of photoluminescence emission at the green-yellow region around 570 nm. The theoretical model for displaced atoms and/or angular changes leads to the breaking of the local symmetry, which is based on the refined structure provided by Rietveld methodology. For each situation a band structure, charge mapping, and density of states were built and analyzed. X-ray diffraction (XRD) patterns, UV-vis measurements, and field emission scanning electron microscopy (FE-SEM) images are essential for a full evaluation of the crystal structure and morphology.

FAPESP

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

CAPES

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

CNPq

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

INCTMN

INCTMN

Identificador

JOURNAL OF PHYSICAL CHEMISTRY A, v.115, n.17, p.4482-4490, 2011

1089-5639

http://producao.usp.br/handle/BDPI/29733

10.1021/jp1119124

http://dx.doi.org/10.1021/jp1119124

Idioma(s)

eng

Publicador

AMER CHEMICAL SOC

Relação

Journal of Physical Chemistry A

Direitos

restrictedAccess

Copyright AMER CHEMICAL SOC

Palavras-Chave #THIN-FILMS #PHOTOLUMINESCENCE EMISSION #THERMOPHYSICAL PROPERTIES #STRONTIUM ZIRCONATE #ABO(3) PEROVSKITES #CORRELATION-ENERGY #ROOM-TEMPERATURE #LUMINESCENCE #SRZRO3 #SRTIO3
Tipo

article

original article

publishedVersion