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.

Descripción

Título: Static and dynamic ionization levels of transition metal-doped zinc chalcogenides
Autor/es:
  • Tablero Crespo, César
Tipo de Documento: Artículo
Título de Revista/Publicación: Theoretical Chemistry Accounts
Fecha: Enero 2010
Volumen: 125
Materias:
Palabras Clave Informales: Ionization levels - Electronic structure - Semiconductors - Impurities in semiconductors - Radiative and non-radiative processes
Escuela: E.T.S.I. Telecomunicación (UPM)
Departamento: Electrónica Física
Licencias Creative Commons: Reconocimiento - Sin obra derivada - No comercial

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Resumen

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.

Proyectos asociados

TipoCódigoAcrónimoResponsableTítulo
FP7211640IBPOWERSin especificarIntermediate Band Materials and Solar Cells for Photovoltaics with High Efficiency and Reduced Cost

Más información

ID de Registro: 8347
Identificador DC: http://oa.upm.es/8347/
Identificador OAI: oai:oa.upm.es:8347
Identificador DOI: 10.1007/s00214-009-0654-5
URL Oficial: http://www.springerlink.com/content/wv6r5r51645t412g/
Depositado por: Memoria Investigacion
Depositado el: 19 Jul 2011 13:24
Ultima Modificación: 03 Nov 2014 12:36
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