Strain-Induced Band Modulation, Work Function, and QTAIM Analysis of Surface O-Functionalized Ti(2)C MXene

[Image: see text] Functionalized MXenes have wide applications in the fields of gas sensors, thermoelectric materials, and hydrogen storage. Strain-induced band engineering and the work function (WF) of Ti(2)CO(2) MXene are investigated theoretically. The calculations reveal that Ti(2)CO(2) MXenes a...

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Autores principales: Li, Xiao-Hong, Zhang, Rui-Zhou, Cui, Hong-Ling
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2020
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7391937/
https://www.ncbi.nlm.nih.gov/pubmed/32743217
http://dx.doi.org/10.1021/acsomega.0c02215
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author Li, Xiao-Hong
Zhang, Rui-Zhou
Cui, Hong-Ling
author_facet Li, Xiao-Hong
Zhang, Rui-Zhou
Cui, Hong-Ling
author_sort Li, Xiao-Hong
collection PubMed
description [Image: see text] Functionalized MXenes have wide applications in the fields of gas sensors, thermoelectric materials, and hydrogen storage. Strain-induced band engineering and the work function (WF) of Ti(2)CO(2) MXene are investigated theoretically. The calculations reveal that Ti(2)CO(2) MXenes are stable because of the negative E(coh), and all the strains considered are within the elastic limit. For Ti(2)CO(2) MXene, strain-induced blue shift of the Ti d state results in the transformation from a semiconductor to a metal. At about 4%, Ti(2)CO(2) MXene transforms from an indirect band gap to a direct band gap. The decreased WF induced by the strain improves the power efficiency of Ti(2)CO(2) MXene.
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spelling pubmed-73919372020-07-31 Strain-Induced Band Modulation, Work Function, and QTAIM Analysis of Surface O-Functionalized Ti(2)C MXene Li, Xiao-Hong Zhang, Rui-Zhou Cui, Hong-Ling ACS Omega [Image: see text] Functionalized MXenes have wide applications in the fields of gas sensors, thermoelectric materials, and hydrogen storage. Strain-induced band engineering and the work function (WF) of Ti(2)CO(2) MXene are investigated theoretically. The calculations reveal that Ti(2)CO(2) MXenes are stable because of the negative E(coh), and all the strains considered are within the elastic limit. For Ti(2)CO(2) MXene, strain-induced blue shift of the Ti d state results in the transformation from a semiconductor to a metal. At about 4%, Ti(2)CO(2) MXene transforms from an indirect band gap to a direct band gap. The decreased WF induced by the strain improves the power efficiency of Ti(2)CO(2) MXene. American Chemical Society 2020-07-17 /pmc/articles/PMC7391937/ /pubmed/32743217 http://dx.doi.org/10.1021/acsomega.0c02215 Text en Copyright © 2020 American Chemical Society This is an open access article published under an ACS AuthorChoice License (http://pubs.acs.org/page/policy/authorchoice_termsofuse.html) , which permits copying and redistribution of the article or any adaptations for non-commercial purposes.
spellingShingle Li, Xiao-Hong
Zhang, Rui-Zhou
Cui, Hong-Ling
Strain-Induced Band Modulation, Work Function, and QTAIM Analysis of Surface O-Functionalized Ti(2)C MXene
title Strain-Induced Band Modulation, Work Function, and QTAIM Analysis of Surface O-Functionalized Ti(2)C MXene
title_full Strain-Induced Band Modulation, Work Function, and QTAIM Analysis of Surface O-Functionalized Ti(2)C MXene
title_fullStr Strain-Induced Band Modulation, Work Function, and QTAIM Analysis of Surface O-Functionalized Ti(2)C MXene
title_full_unstemmed Strain-Induced Band Modulation, Work Function, and QTAIM Analysis of Surface O-Functionalized Ti(2)C MXene
title_short Strain-Induced Band Modulation, Work Function, and QTAIM Analysis of Surface O-Functionalized Ti(2)C MXene
title_sort strain-induced band modulation, work function, and qtaim analysis of surface o-functionalized ti(2)c mxene
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7391937/
https://www.ncbi.nlm.nih.gov/pubmed/32743217
http://dx.doi.org/10.1021/acsomega.0c02215
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