Logo do repositório
 

Europium doped zinc sulfide: a correlation between experimental and theoretical calculations

Carregando...
Imagem de Miniatura

Orientador

Coorientador

Pós-graduação

Curso de graduação

Título da Revista

ISSN da Revista

Título de Volume

Editor

Springer

Tipo

Artigo

Direito de acesso

Acesso restrito

Resumo

This paper presents the correlation among electronic and optical property effects induced by the addition of different concentrations of europium (Eu3+) in zinc sulfide (ZnS) by microwave-assisted solvothermal (MAS) method. A shift of the photoluminescence (PL) emission was observed with the increase of Eu3+. The periodic DFT calculations with the B3LYP hybrid functional were performed using the CRYS TAL computer code. The UV-vis spectra and theoretical results indicate a decrease in behavior of the energy gap as a function of dopant concentration. Therefore, new localized states are generated in the forbidden band gap region, the new states increase the probability of less energy transitions which may be responsible for a red shift in the PL bands spectrum.

Descrição

Palavras-chave

B3LYP, DFT, Doping process, Eu, Microwave, Photoluminescence, ZnS

Idioma

Inglês

Citação

Journal Of Molecular Modeling. New York: Springer, v. 20, n. 8, 9 p., 2014.

Itens relacionados

Unidades

Unidade
Instituto de Química
IQAR
Campus: Araraquara


Departamentos

Cursos de graduação

Programas de pós-graduação