On the band gap location and core spectra of orthorhombic IV-VI compounds SnS and SnSe

Autores
Makinistian, Leonardo; Albanesi, Eduardo Aldo
Año de publicación
2009
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
While the orthorhombic IV–VI compounds show the typical layered behavior of that crystallography, we show that the presence of sulphur induces important changes to the band
gap behaviour: both in its location, and in its character as well. Our modelling of tin sulfide (SnS) and tin selenide (SnSe), performed within an ab initio density-functional theory (DFT) with a FP-LAPW method, shows that the spin–orbit interaction produces slight splittings of bands in both compounds, especially in the conduction band, which are in very good agreement with measured values of the core spectra. In addition to these splittings, for SnS we found the novel
feature that the spin–orbit relocates the band gap in the BZ, while it does not affect that of SnSe. Furthermore, several aspects of the crystals anisotropy may be explained upon our results on the hybridized band structure, the density of states (DOS) and the optical spectra (complex dielectric function and absorption coefficient). We satisfactorily compare our results with those available in the literature. 
Fil: Makinistian, Leonardo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Santa Fe. Instituto de Desarrollo Tecnológico para la Industria Química. Universidad Nacional del Litoral. Instituto de Desarrollo Tecnológico para la Industria Química; Argentina. Universidad Nacional de Entre Ríos. Facultad de Ingeniería; Argentina
Fil: Albanesi, Eduardo Aldo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Santa Fe. Instituto de Desarrollo Tecnológico para la Industria Química. Universidad Nacional del Litoral. Instituto de Desarrollo Tecnológico para la Industria Química; Argentina. Universidad Nacional de Entre Ríos. Facultad de Ingeniería; Argentina
Materia
71.15.Mb
71.20.Nr
78.20.Bh
78.20.Ci
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
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Consejo Nacional de Investigaciones Científicas y Técnicas
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oai:ri.conicet.gov.ar:11336/21696
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spelling On the band gap location and core spectra of orthorhombic IV-VI compounds SnS and SnSeMakinistian, LeonardoAlbanesi, Eduardo Aldo71.15.Mb71.20.Nr78.20.Bh78.20.Cihttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1While the orthorhombic IV–VI compounds show the typical layered behavior of that crystallography, we show that the presence of sulphur induces important changes to the band<br />gap behaviour: both in its location, and in its character as well. Our modelling of tin sulfide (SnS) and tin selenide (SnSe), performed within an ab initio density-functional theory (DFT) with a FP-LAPW method, shows that the spin–orbit interaction produces slight splittings of bands in both compounds, especially in the conduction band, which are in very good agreement with measured values of the core spectra. In addition to these splittings, for SnS we found the novel<br />feature that the spin–orbit relocates the band gap in the BZ, while it does not affect that of SnSe. Furthermore, several aspects of the crystals anisotropy may be explained upon our results on the hybridized band structure, the density of states (DOS) and the optical spectra (complex dielectric function and absorption coefficient). We satisfactorily compare our results with those available in the literature. Fil: Makinistian, Leonardo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Santa Fe. Instituto de Desarrollo Tecnológico para la Industria Química. Universidad Nacional del Litoral. Instituto de Desarrollo Tecnológico para la Industria Química; Argentina. Universidad Nacional de Entre Ríos. Facultad de Ingeniería; ArgentinaFil: Albanesi, Eduardo Aldo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Santa Fe. Instituto de Desarrollo Tecnológico para la Industria Química. Universidad Nacional del Litoral. Instituto de Desarrollo Tecnológico para la Industria Química; Argentina. Universidad Nacional de Entre Ríos. Facultad de Ingeniería; ArgentinaWiley VCH Verlag2009-12info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/21696Makinistian, Leonardo; Albanesi, Eduardo Aldo; On the band gap location and core spectra of orthorhombic IV-VI compounds SnS and SnSe; Wiley VCH Verlag; Physica Status Solidi B-basic Research; 246; 1; 12-2009; 183-1910370-1972CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1002/pssb.200844235info:eu-repo/semantics/altIdentifier/url/http://onlinelibrary.wiley.com/doi/10.1002/pssb.200844235/abstractinfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-15T15:30:46Zoai:ri.conicet.gov.ar:11336/21696instacron:CONICETInstitucionalhttp://ri.conicet.gov.ar/Organismo científico-tecnológicoNo correspondehttp://ri.conicet.gov.ar/oai/requestdasensio@conicet.gov.ar; lcarlino@conicet.gov.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:34982025-10-15 15:30:46.322CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv On the band gap location and core spectra of orthorhombic IV-VI compounds SnS and SnSe
title On the band gap location and core spectra of orthorhombic IV-VI compounds SnS and SnSe
spellingShingle On the band gap location and core spectra of orthorhombic IV-VI compounds SnS and SnSe
Makinistian, Leonardo
71.15.Mb
71.20.Nr
78.20.Bh
78.20.Ci
title_short On the band gap location and core spectra of orthorhombic IV-VI compounds SnS and SnSe
title_full On the band gap location and core spectra of orthorhombic IV-VI compounds SnS and SnSe
title_fullStr On the band gap location and core spectra of orthorhombic IV-VI compounds SnS and SnSe
title_full_unstemmed On the band gap location and core spectra of orthorhombic IV-VI compounds SnS and SnSe
title_sort On the band gap location and core spectra of orthorhombic IV-VI compounds SnS and SnSe
dc.creator.none.fl_str_mv Makinistian, Leonardo
Albanesi, Eduardo Aldo
author Makinistian, Leonardo
author_facet Makinistian, Leonardo
Albanesi, Eduardo Aldo
author_role author
author2 Albanesi, Eduardo Aldo
author2_role author
dc.subject.none.fl_str_mv 71.15.Mb
71.20.Nr
78.20.Bh
78.20.Ci
topic 71.15.Mb
71.20.Nr
78.20.Bh
78.20.Ci
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv While the orthorhombic IV–VI compounds show the typical layered behavior of that crystallography, we show that the presence of sulphur induces important changes to the band<br />gap behaviour: both in its location, and in its character as well. Our modelling of tin sulfide (SnS) and tin selenide (SnSe), performed within an ab initio density-functional theory (DFT) with a FP-LAPW method, shows that the spin–orbit interaction produces slight splittings of bands in both compounds, especially in the conduction band, which are in very good agreement with measured values of the core spectra. In addition to these splittings, for SnS we found the novel<br />feature that the spin–orbit relocates the band gap in the BZ, while it does not affect that of SnSe. Furthermore, several aspects of the crystals anisotropy may be explained upon our results on the hybridized band structure, the density of states (DOS) and the optical spectra (complex dielectric function and absorption coefficient). We satisfactorily compare our results with those available in the literature. 
Fil: Makinistian, Leonardo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Santa Fe. Instituto de Desarrollo Tecnológico para la Industria Química. Universidad Nacional del Litoral. Instituto de Desarrollo Tecnológico para la Industria Química; Argentina. Universidad Nacional de Entre Ríos. Facultad de Ingeniería; Argentina
Fil: Albanesi, Eduardo Aldo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Santa Fe. Instituto de Desarrollo Tecnológico para la Industria Química. Universidad Nacional del Litoral. Instituto de Desarrollo Tecnológico para la Industria Química; Argentina. Universidad Nacional de Entre Ríos. Facultad de Ingeniería; Argentina
description While the orthorhombic IV–VI compounds show the typical layered behavior of that crystallography, we show that the presence of sulphur induces important changes to the band<br />gap behaviour: both in its location, and in its character as well. Our modelling of tin sulfide (SnS) and tin selenide (SnSe), performed within an ab initio density-functional theory (DFT) with a FP-LAPW method, shows that the spin–orbit interaction produces slight splittings of bands in both compounds, especially in the conduction band, which are in very good agreement with measured values of the core spectra. In addition to these splittings, for SnS we found the novel<br />feature that the spin–orbit relocates the band gap in the BZ, while it does not affect that of SnSe. Furthermore, several aspects of the crystals anisotropy may be explained upon our results on the hybridized band structure, the density of states (DOS) and the optical spectra (complex dielectric function and absorption coefficient). We satisfactorily compare our results with those available in the literature. 
publishDate 2009
dc.date.none.fl_str_mv 2009-12
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
http://purl.org/coar/resource_type/c_6501
info:ar-repo/semantics/articulo
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/11336/21696
Makinistian, Leonardo; Albanesi, Eduardo Aldo; On the band gap location and core spectra of orthorhombic IV-VI compounds SnS and SnSe; Wiley VCH Verlag; Physica Status Solidi B-basic Research; 246; 1; 12-2009; 183-191
0370-1972
CONICET Digital
CONICET
url http://hdl.handle.net/11336/21696
identifier_str_mv Makinistian, Leonardo; Albanesi, Eduardo Aldo; On the band gap location and core spectra of orthorhombic IV-VI compounds SnS and SnSe; Wiley VCH Verlag; Physica Status Solidi B-basic Research; 246; 1; 12-2009; 183-191
0370-1972
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1002/pssb.200844235
info:eu-repo/semantics/altIdentifier/url/http://onlinelibrary.wiley.com/doi/10.1002/pssb.200844235/abstract
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
dc.publisher.none.fl_str_mv Wiley VCH Verlag
publisher.none.fl_str_mv Wiley VCH Verlag
dc.source.none.fl_str_mv reponame:CONICET Digital (CONICET)
instname:Consejo Nacional de Investigaciones Científicas y Técnicas
reponame_str CONICET Digital (CONICET)
collection CONICET Digital (CONICET)
instname_str Consejo Nacional de Investigaciones Científicas y Técnicas
repository.name.fl_str_mv CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicas
repository.mail.fl_str_mv dasensio@conicet.gov.ar; lcarlino@conicet.gov.ar
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score 13.221938

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