Crystal Phase Effects in Si Nanowire Polytypes and Their Homojunctions

Recent experimental investigations have confirmed the possibility to synthesize and exploit polytypism in group IV nanowires. Driven by this promising evidence, we use first-principles methods based on density functional theory and many-body perturbation theory to investigate the electronic and opti...

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Autores: Amato, Michele, Kaewmaraya, Thanayut, Zobelli, Alberto, Palummo, Maurizia, Rurali, Riccardo
Tipo de recurso: artículo
Estado:Versión aceptada para publicación
Fecha de publicación:2016
País:España
Institución:Consejo Superior de Investigaciones Científicas (CSIC)
Repositorio:DIGITAL.CSIC. Repositorio Institucional del CSIC
OAI Identifier:oai:digital.csic.es:10261/147793
Acceso en línea:http://hdl.handle.net/10261/147793
Access Level:acceso abierto
Palabra clave:Band offset
Density functional theory
Electronic structure
Silicon nanowires
Silicon polytypes
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spelling Crystal Phase Effects in Si Nanowire Polytypes and Their HomojunctionsAmato, MicheleKaewmaraya, ThanayutZobelli, AlbertoPalummo, MauriziaRurali, RiccardoBand offsetDensity functional theoryElectronic structureSilicon nanowiresSilicon polytypesRecent experimental investigations have confirmed the possibility to synthesize and exploit polytypism in group IV nanowires. Driven by this promising evidence, we use first-principles methods based on density functional theory and many-body perturbation theory to investigate the electronic and optical properties of hexagonal–diamond and cubic–diamond Si NWs as well as their homojunctions. We show that hexagonal–diamond NWs are characterized by a more pronounced quantum confinement effect than cubic–diamond NWs. Furthermore, they absorb more light in the visible region with respect to cubic–diamond ones and, for most of the studied diameters, they are direct band gap materials. The study of the homojunctions reveals that the diameter has a crucial effect on the band alignment at the interface. In particular, at small diameters the band-offset is type-I whereas at experimentally relevant sizes the offset turns up to be of type-II. These findings highlight intriguing possibilities to modulate electron and hole separations as well as electronic and optical properties by simply modifying the crystal phase and the size of the junction.We thank L. Vincent for fruitful discussions. We acknowledge financial support by the Ministerio de Economía y Competitividad (MINECO) under grant FEDER-MAT2013-40581-P and the Severo Ochoa Centres of Excellence Program under Grant SEV-2015-0496 and by the Generalitat de Catalunya under grants no. 2014 SGR 301. M.A. and T.K. acknowledge support from the Nanodesign project "Nanoharvesting" funded by the IDEX Paris-Saclay (ANR-11-IDEX-0003-02). Part of this work was made possible thanks to the HPC resources of IDRIS under the allocation i2015097422 and i2016097531 made available by GENCI (Grand Equipement National de Calcul Intensif) and the computer resources, technical expertise, and assistance provided by the Red Española de Supercomputación. M.P. acknowledges the EC for the RISE Project No. CoExAN GA644076 and CINECA for ISCRA-B Project No.HP10B0LUWN, for computational resources.Peer reviewedAmerican Chemical SocietyMinisterio de Economía y Competitividad (España)Generalitat de CatalunyaUniversité Paris-SaclayEuropean CommissionCINECAConsejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]201720172016info:eu-repo/semantics/articlehttp://purl.org/coar/resource_type/c_6501Postprintinfo:eu-repo/semantics/acceptedVersionhttp://hdl.handle.net/10261/147793reponame:DIGITAL.CSIC. Repositorio Institucional del CSICinstname:Consejo Superior de Investigaciones Científicas (CSIC)Inglés#PLACEHOLDER_PARENT_METADATA_VALUE##PLACEHOLDER_PARENT_METADATA_VALUE##PLACEHOLDER_PARENT_METADATA_VALUE#info:eu-repo/grantAgreement/MINECO/Plan Estatal de Investigación Científica y Técnica y de Innovación 2013-2016/MAT2013-40581-Pinfo:eu-repo/grantAgreement/EC/H2020/644076info:eu-repo/grantAgreement/MINECO/Plan Estatal de Investigación Científica y Técnica y de Innovación 2013-2016/SEV-2015-0496http://dx.doi.org/10.1021/acs.nanolett.6b02362Síinfo:eu-repo/semantics/openAccessoai:digital.csic.es:10261/1477932026-05-22T06:33:51Z
dc.title.none.fl_str_mv Crystal Phase Effects in Si Nanowire Polytypes and Their Homojunctions
title Crystal Phase Effects in Si Nanowire Polytypes and Their Homojunctions
spellingShingle Crystal Phase Effects in Si Nanowire Polytypes and Their Homojunctions
Amato, Michele
Band offset
Density functional theory
Electronic structure
Silicon nanowires
Silicon polytypes
title_short Crystal Phase Effects in Si Nanowire Polytypes and Their Homojunctions
title_full Crystal Phase Effects in Si Nanowire Polytypes and Their Homojunctions
title_fullStr Crystal Phase Effects in Si Nanowire Polytypes and Their Homojunctions
title_full_unstemmed Crystal Phase Effects in Si Nanowire Polytypes and Their Homojunctions
title_sort Crystal Phase Effects in Si Nanowire Polytypes and Their Homojunctions
dc.creator.none.fl_str_mv Amato, Michele
Kaewmaraya, Thanayut
Zobelli, Alberto
Palummo, Maurizia
Rurali, Riccardo
author Amato, Michele
author_facet Amato, Michele
Kaewmaraya, Thanayut
Zobelli, Alberto
Palummo, Maurizia
Rurali, Riccardo
author_role author
author2 Kaewmaraya, Thanayut
Zobelli, Alberto
Palummo, Maurizia
Rurali, Riccardo
author2_role author
author
author
author
dc.contributor.none.fl_str_mv Ministerio de Economía y Competitividad (España)
Generalitat de Catalunya
Université Paris-Saclay
European Commission
CINECA
Consejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]
dc.subject.none.fl_str_mv Band offset
Density functional theory
Electronic structure
Silicon nanowires
Silicon polytypes
topic Band offset
Density functional theory
Electronic structure
Silicon nanowires
Silicon polytypes
description Recent experimental investigations have confirmed the possibility to synthesize and exploit polytypism in group IV nanowires. Driven by this promising evidence, we use first-principles methods based on density functional theory and many-body perturbation theory to investigate the electronic and optical properties of hexagonal–diamond and cubic–diamond Si NWs as well as their homojunctions. We show that hexagonal–diamond NWs are characterized by a more pronounced quantum confinement effect than cubic–diamond NWs. Furthermore, they absorb more light in the visible region with respect to cubic–diamond ones and, for most of the studied diameters, they are direct band gap materials. The study of the homojunctions reveals that the diameter has a crucial effect on the band alignment at the interface. In particular, at small diameters the band-offset is type-I whereas at experimentally relevant sizes the offset turns up to be of type-II. These findings highlight intriguing possibilities to modulate electron and hole separations as well as electronic and optical properties by simply modifying the crystal phase and the size of the junction.
publishDate 2016
dc.date.none.fl_str_mv 2016
2017
2017
dc.type.none.fl_str_mv info:eu-repo/semantics/article
http://purl.org/coar/resource_type/c_6501
Postprint
info:eu-repo/semantics/acceptedVersion
format article
status_str acceptedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/10261/147793
url http://hdl.handle.net/10261/147793
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv #PLACEHOLDER_PARENT_METADATA_VALUE#
#PLACEHOLDER_PARENT_METADATA_VALUE#
#PLACEHOLDER_PARENT_METADATA_VALUE#
info:eu-repo/grantAgreement/MINECO/Plan Estatal de Investigación Científica y Técnica y de Innovación 2013-2016/MAT2013-40581-P
info:eu-repo/grantAgreement/EC/H2020/644076
info:eu-repo/grantAgreement/MINECO/Plan Estatal de Investigación Científica y Técnica y de Innovación 2013-2016/SEV-2015-0496
http://dx.doi.org/10.1021/acs.nanolett.6b02362
Sí
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.publisher.none.fl_str_mv American Chemical Society
publisher.none.fl_str_mv American Chemical Society
dc.source.none.fl_str_mv reponame:DIGITAL.CSIC. Repositorio Institucional del CSIC
instname:Consejo Superior de Investigaciones Científicas (CSIC)
instname_str Consejo Superior de Investigaciones Científicas (CSIC)
reponame_str DIGITAL.CSIC. Repositorio Institucional del CSIC
collection DIGITAL.CSIC. Repositorio Institucional del CSIC
repository.name.fl_str_mv
repository.mail.fl_str_mv
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