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Electronic States of Mn2+ in ZnS:Mn Nanoparticle Examined by EPR Measurements and Molecular Orbital Calculation

Published online by Cambridge University Press:  17 March 2011

Sanshiro Nagare ,
Tetsuhiko Isobe  and
Mamoru Senna
Sanshiro Nagare
Affiliation:
Department of Applied Chemistry, Faculty of Science and Technology, Keio University, 3-14-1 Hiyoshi, Kohoku-ku, Yokohama 223-8522, Japan Takahiro Igarashi
Tetsuhiko Isobe
Affiliation:
Department of Applied Chemistry, Faculty of Science and Technology, Keio University, 3-14-1 Hiyoshi, Kohoku-ku, Yokohama 223-8522, Japan Takahiro Igarashi
Mamoru Senna
Affiliation:
Department of Applied Chemistry, Faculty of Science and Technology, Keio University, 3-14-1 Hiyoshi, Kohoku-ku, Yokohama 223-8522, Japan Takahiro Igarashi
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Abstract

The discrete variational Xα method was introduced to elucidate the possible factors of luminescence enhancement of ZnS:Mn modified by poly acrylic acid. The effective charge calculation of Mn indicated that the ionicity of Mn and its first neighbors increase when Mn atom is located at the surface site rather than in the bulk, in accordance with the signals observed from EPR measurements. The bond order between Mn and S increased by the stronger exchange interaction when Mn was oxidized by coordination of carboxyl group rather than by adsorption of OH or a SH group. The bond order between Mn and O is higher for the same situation, which may attribute to the energy transfer from poly acrylic acid to ZnS:Mn. As a consequence, the symmetry of the d orbital decreased, judging from the contour maps of the molecular orbital. This relaxed the forbidden d-d transition of Mn2+ and resulted in the enhanced photo luminescence.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 704: Symposium W – Nanoparticulate Materials , 2001 , W6.4.1
Copyright
Copyright © Materials Research Society 2002

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