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Single Layer Bismuth Iodide: Computational Exploration of Structural, Electrical, Mechanical and Optical Properties

Layered graphitic materials exhibit new intriguing electronic structure and the search for new types of two-dimensional (2D) monolayer is of importance for the fabrication of next generation miniature electronic and optoelectronic devices. By means of density functional theory (DFT) computations, we...

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Autores principales: Ma, Fengxian, Zhou, Mei, Jiao, Yalong, Gao, Guoping, Gu, Yuantong, Bilic, Ante, Chen, Zhongfang, Du, Aijun
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group 2015
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4667189/
https://www.ncbi.nlm.nih.gov/pubmed/26626797
http://dx.doi.org/10.1038/srep17558
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author Ma, Fengxian
Zhou, Mei
Jiao, Yalong
Gao, Guoping
Gu, Yuantong
Bilic, Ante
Chen, Zhongfang
Du, Aijun
author_facet Ma, Fengxian
Zhou, Mei
Jiao, Yalong
Gao, Guoping
Gu, Yuantong
Bilic, Ante
Chen, Zhongfang
Du, Aijun
author_sort Ma, Fengxian
collection PubMed
description Layered graphitic materials exhibit new intriguing electronic structure and the search for new types of two-dimensional (2D) monolayer is of importance for the fabrication of next generation miniature electronic and optoelectronic devices. By means of density functional theory (DFT) computations, we investigated in detail the structural, electronic, mechanical and optical properties of the single-layer bismuth iodide (BiI(3)) nanosheet. Monolayer BiI(3) is dynamically stable as confirmed by the computed phonon spectrum. The cleavage energy (E(cl)) and interlayer coupling strength of bulk BiI(3) are comparable to the experimental values of graphite, which indicates that the exfoliation of BiI(3) is highly feasible. The obtained stress-strain curve shows that the BiI(3) nanosheet is a brittle material with a breaking strain of 13%. The BiI(3) monolayer has an indirect band gap of 1.57 eV with spin orbit coupling (SOC), indicating its potential application for solar cells. Furthermore, the band gap of BiI(3) monolayer can be modulated by biaxial strain. Most interestingly, interfacing electrically active graphene with monolayer BiI(3) nanosheet leads to enhanced light absorption compared to that in pure monolayer BiI(3) nanosheet, highlighting its great potential applications in photonics and photovoltaic solar cells.
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spelling pubmed-46671892015-12-08 Single Layer Bismuth Iodide: Computational Exploration of Structural, Electrical, Mechanical and Optical Properties Ma, Fengxian Zhou, Mei Jiao, Yalong Gao, Guoping Gu, Yuantong Bilic, Ante Chen, Zhongfang Du, Aijun Sci Rep Article Layered graphitic materials exhibit new intriguing electronic structure and the search for new types of two-dimensional (2D) monolayer is of importance for the fabrication of next generation miniature electronic and optoelectronic devices. By means of density functional theory (DFT) computations, we investigated in detail the structural, electronic, mechanical and optical properties of the single-layer bismuth iodide (BiI(3)) nanosheet. Monolayer BiI(3) is dynamically stable as confirmed by the computed phonon spectrum. The cleavage energy (E(cl)) and interlayer coupling strength of bulk BiI(3) are comparable to the experimental values of graphite, which indicates that the exfoliation of BiI(3) is highly feasible. The obtained stress-strain curve shows that the BiI(3) nanosheet is a brittle material with a breaking strain of 13%. The BiI(3) monolayer has an indirect band gap of 1.57 eV with spin orbit coupling (SOC), indicating its potential application for solar cells. Furthermore, the band gap of BiI(3) monolayer can be modulated by biaxial strain. Most interestingly, interfacing electrically active graphene with monolayer BiI(3) nanosheet leads to enhanced light absorption compared to that in pure monolayer BiI(3) nanosheet, highlighting its great potential applications in photonics and photovoltaic solar cells. Nature Publishing Group 2015-12-02 /pmc/articles/PMC4667189/ /pubmed/26626797 http://dx.doi.org/10.1038/srep17558 Text en Copyright © 2015, 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
Ma, Fengxian
Zhou, Mei
Jiao, Yalong
Gao, Guoping
Gu, Yuantong
Bilic, Ante
Chen, Zhongfang
Du, Aijun
Single Layer Bismuth Iodide: Computational Exploration of Structural, Electrical, Mechanical and Optical Properties
title Single Layer Bismuth Iodide: Computational Exploration of Structural, Electrical, Mechanical and Optical Properties
title_full Single Layer Bismuth Iodide: Computational Exploration of Structural, Electrical, Mechanical and Optical Properties
title_fullStr Single Layer Bismuth Iodide: Computational Exploration of Structural, Electrical, Mechanical and Optical Properties
title_full_unstemmed Single Layer Bismuth Iodide: Computational Exploration of Structural, Electrical, Mechanical and Optical Properties
title_short Single Layer Bismuth Iodide: Computational Exploration of Structural, Electrical, Mechanical and Optical Properties
title_sort single layer bismuth iodide: computational exploration of structural, electrical, mechanical and optical properties
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4667189/
https://www.ncbi.nlm.nih.gov/pubmed/26626797
http://dx.doi.org/10.1038/srep17558
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