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Direct Band Gap Gallium Antimony Phosphide (GaSb(x)P(1−x)) Alloys

Here, we report direct band gap transition for Gallium Phosphide (GaP) when alloyed with just 1–2 at% antimony (Sb) utilizing both density functional theory based computations and experiments. First principles density functional theory calculations of GaSb(x)P(1−x) alloys in a 216 atom supercell con...

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Autores principales: Russell, H. B., Andriotis, A. N., Menon, M., Jasinski, J. B., Martinez-Garcia, A., Sunkara, M. K.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group 2016
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4748408/
https://www.ncbi.nlm.nih.gov/pubmed/26860470
http://dx.doi.org/10.1038/srep20822
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author Russell, H. B.
Andriotis, A. N.
Menon, M.
Jasinski, J. B.
Martinez-Garcia, A.
Sunkara, M. K.
author_facet Russell, H. B.
Andriotis, A. N.
Menon, M.
Jasinski, J. B.
Martinez-Garcia, A.
Sunkara, M. K.
author_sort Russell, H. B.
collection PubMed
description Here, we report direct band gap transition for Gallium Phosphide (GaP) when alloyed with just 1–2 at% antimony (Sb) utilizing both density functional theory based computations and experiments. First principles density functional theory calculations of GaSb(x)P(1−x) alloys in a 216 atom supercell configuration indicate that an indirect to direct band gap transition occurs at x = 0.0092 or higher Sb incorporation into GaSb(x)P(1−x). Furthermore, these calculations indicate band edge straddling of the hydrogen evolution and oxygen evolution reactions for compositions ranging from x = 0.0092 Sb up to at least x = 0.065 Sb making it a candidate for use in a Schottky type photoelectrochemical water splitting device. GaSb(x)P(1−x) nanowires were synthesized by reactive transport utilizing a microwave plasma discharge with average compositions ranging from x = 0.06 to x = 0.12 Sb and direct band gaps between 2.21 eV and 1.33 eV. Photoelectrochemical experiments show that the material is photoactive with p-type conductivity. This study brings attention to a relatively uninvestigated, tunable band gap semiconductor system with tremendous potential in many fields.
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spelling pubmed-47484082016-02-17 Direct Band Gap Gallium Antimony Phosphide (GaSb(x)P(1−x)) Alloys Russell, H. B. Andriotis, A. N. Menon, M. Jasinski, J. B. Martinez-Garcia, A. Sunkara, M. K. Sci Rep Article Here, we report direct band gap transition for Gallium Phosphide (GaP) when alloyed with just 1–2 at% antimony (Sb) utilizing both density functional theory based computations and experiments. First principles density functional theory calculations of GaSb(x)P(1−x) alloys in a 216 atom supercell configuration indicate that an indirect to direct band gap transition occurs at x = 0.0092 or higher Sb incorporation into GaSb(x)P(1−x). Furthermore, these calculations indicate band edge straddling of the hydrogen evolution and oxygen evolution reactions for compositions ranging from x = 0.0092 Sb up to at least x = 0.065 Sb making it a candidate for use in a Schottky type photoelectrochemical water splitting device. GaSb(x)P(1−x) nanowires were synthesized by reactive transport utilizing a microwave plasma discharge with average compositions ranging from x = 0.06 to x = 0.12 Sb and direct band gaps between 2.21 eV and 1.33 eV. Photoelectrochemical experiments show that the material is photoactive with p-type conductivity. This study brings attention to a relatively uninvestigated, tunable band gap semiconductor system with tremendous potential in many fields. Nature Publishing Group 2016-02-10 /pmc/articles/PMC4748408/ /pubmed/26860470 http://dx.doi.org/10.1038/srep20822 Text en Copyright © 2016, Macmillan Publishers Limited http://creativecommons.org/licenses/by/4.0/ This work is licensed under a Creative Commons Attribution 4.0 International License. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in the credit line; if the material is not included under the Creative Commons license, users will need to obtain permission from the license holder to reproduce the material. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/
spellingShingle Article
Russell, H. B.
Andriotis, A. N.
Menon, M.
Jasinski, J. B.
Martinez-Garcia, A.
Sunkara, M. K.
Direct Band Gap Gallium Antimony Phosphide (GaSb(x)P(1−x)) Alloys
title Direct Band Gap Gallium Antimony Phosphide (GaSb(x)P(1−x)) Alloys
title_full Direct Band Gap Gallium Antimony Phosphide (GaSb(x)P(1−x)) Alloys
title_fullStr Direct Band Gap Gallium Antimony Phosphide (GaSb(x)P(1−x)) Alloys
title_full_unstemmed Direct Band Gap Gallium Antimony Phosphide (GaSb(x)P(1−x)) Alloys
title_short Direct Band Gap Gallium Antimony Phosphide (GaSb(x)P(1−x)) Alloys
title_sort direct band gap gallium antimony phosphide (gasb(x)p(1−x)) alloys
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4748408/
https://www.ncbi.nlm.nih.gov/pubmed/26860470
http://dx.doi.org/10.1038/srep20822
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