Static and dynamic ionization levels of transition metal-doped zinc chalcogenides

Tablero Crespo, César (2010). Static and dynamic ionization levels of transition metal-doped zinc chalcogenides. "Theoretical Chemistry Accounts", v. 125 ; pp. 23-34. ISSN 1432-881X. https://doi.org/10.1007/s00214-009-0654-5.

Description

Title: Static and dynamic ionization levels of transition metal-doped zinc chalcogenides
Author/s:
  • Tablero Crespo, César
Item Type: Article
Título de Revista/Publicación: Theoretical Chemistry Accounts
Date: January 2010
ISSN: 1432-881X
Volume: 125
Subjects:
Freetext Keywords: Ionization levels - Electronic structure - Semiconductors - Impurities in semiconductors - Radiative and non-radiative processes
Faculty: E.T.S.I. Telecomunicación (UPM)
Department: Electrónica Física
Creative Commons Licenses: Recognition - No derivative works - Non commercial

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Abstract

Transition metal (TM) impurities in semiconductors have a considerable effect on the electronic properties and on the lattice vibrations. The unfilled d shell permits the impurity atoms to exist in a variety of charge states. In this work, the static donor and acceptor ionization energies of ZnX:M, with X = S, Se, Te and M:Sc, Ti, V, Fe, Co, Ni are obtained from first principles total energy calculations and compared with experimental results in the literature where they exist. From these results, many of the TM-doped zinc chalogenides have an amphoteric behavior. To analyze the rule of the deep gap levels in both the radiative and non-radiative processes, the dynamic ionization energies are obtained as a function of the inward and outward M–X displacements. In many cases, the changes in the mass and the force constants resulting from the substitution of an impurity center for a lattice atom are small. When the charge or the environment of the impurity changes, the electron population tend to remain compensated. As consequence, the changes in the lattice vibrational modes are small.

Funding Projects

TypeCodeAcronymLeaderTitle
FP7211640IBPOWERUnspecifiedIntermediate Band Materials and Solar Cells for Photovoltaics with High Efficiency and Reduced Cost

More information

Item ID: 8347
DC Identifier: http://oa.upm.es/8347/
OAI Identifier: oai:oa.upm.es:8347
DOI: 10.1007/s00214-009-0654-5
Official URL: http://www.springerlink.com/content/wv6r5r51645t412g/
Deposited by: Memoria Investigacion
Deposited on: 19 Jul 2011 13:24
Last Modified: 03 Nov 2014 12:36
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