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Ordered and Disordered Phases in Mo(1−x)W(x)S(2) Monolayer

With special quasirandom structure approach and cluster expansion method combined with first-principle calculations, we explore the structure and electronic properties of monolayer Mo(1−x)W(x)S(2) alloy with disordered phase and ordered phase. The phase transition from ordered phase to disordered ph...

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Autores principales: Tan, Wei, Wei, Zhipeng, Liu, Xiaomin, Liu, Jialin, Fang, Xuan, Fang, Dan, Wang, Xiaohua, Wang, Dengkui, Tang, Jilong, Fan, Xiaofeng
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2017
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5680180/
https://www.ncbi.nlm.nih.gov/pubmed/29123167
http://dx.doi.org/10.1038/s41598-017-15286-9
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author Tan, Wei
Wei, Zhipeng
Liu, Xiaomin
Liu, Jialin
Fang, Xuan
Fang, Dan
Wang, Xiaohua
Wang, Dengkui
Tang, Jilong
Fan, Xiaofeng
author_facet Tan, Wei
Wei, Zhipeng
Liu, Xiaomin
Liu, Jialin
Fang, Xuan
Fang, Dan
Wang, Xiaohua
Wang, Dengkui
Tang, Jilong
Fan, Xiaofeng
author_sort Tan, Wei
collection PubMed
description With special quasirandom structure approach and cluster expansion method combined with first-principle calculations, we explore the structure and electronic properties of monolayer Mo(1−x)W(x)S(2) alloy with disordered phase and ordered phase. The phase transition from ordered phase to disordered phase is found to happen at 41 K and 43 K for x = 1/3 and x = 2/3, respectively. The band edge of VBM is just related with the composition x, while the band edge of CBM is sensitive to the degree of order, besides the concentration of W. Near the CBM band edge, there are two bands with the Mo-character and W-character, respectively. It is found that in disordered phase the Mo-character band is mixed with the W-character band, while the opposite happens in ordered phase. This result leads to that the splitting of two bands near CBM in ordered phase is larger than in disordered phase and gives rise to the smaller band gap in ordered phase compared to the disordered phase. The electron effective mass in ordered phase is smaller than in disordered phase, while the heavy hole effective mass in ordered phase is larger than that in disordered phase.
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spelling pubmed-56801802017-11-17 Ordered and Disordered Phases in Mo(1−x)W(x)S(2) Monolayer Tan, Wei Wei, Zhipeng Liu, Xiaomin Liu, Jialin Fang, Xuan Fang, Dan Wang, Xiaohua Wang, Dengkui Tang, Jilong Fan, Xiaofeng Sci Rep Article With special quasirandom structure approach and cluster expansion method combined with first-principle calculations, we explore the structure and electronic properties of monolayer Mo(1−x)W(x)S(2) alloy with disordered phase and ordered phase. The phase transition from ordered phase to disordered phase is found to happen at 41 K and 43 K for x = 1/3 and x = 2/3, respectively. The band edge of VBM is just related with the composition x, while the band edge of CBM is sensitive to the degree of order, besides the concentration of W. Near the CBM band edge, there are two bands with the Mo-character and W-character, respectively. It is found that in disordered phase the Mo-character band is mixed with the W-character band, while the opposite happens in ordered phase. This result leads to that the splitting of two bands near CBM in ordered phase is larger than in disordered phase and gives rise to the smaller band gap in ordered phase compared to the disordered phase. The electron effective mass in ordered phase is smaller than in disordered phase, while the heavy hole effective mass in ordered phase is larger than that in disordered phase. Nature Publishing Group UK 2017-11-09 /pmc/articles/PMC5680180/ /pubmed/29123167 http://dx.doi.org/10.1038/s41598-017-15286-9 Text en © The Author(s) 2017 Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/.
spellingShingle Article
Tan, Wei
Wei, Zhipeng
Liu, Xiaomin
Liu, Jialin
Fang, Xuan
Fang, Dan
Wang, Xiaohua
Wang, Dengkui
Tang, Jilong
Fan, Xiaofeng
Ordered and Disordered Phases in Mo(1−x)W(x)S(2) Monolayer
title Ordered and Disordered Phases in Mo(1−x)W(x)S(2) Monolayer
title_full Ordered and Disordered Phases in Mo(1−x)W(x)S(2) Monolayer
title_fullStr Ordered and Disordered Phases in Mo(1−x)W(x)S(2) Monolayer
title_full_unstemmed Ordered and Disordered Phases in Mo(1−x)W(x)S(2) Monolayer
title_short Ordered and Disordered Phases in Mo(1−x)W(x)S(2) Monolayer
title_sort ordered and disordered phases in mo(1−x)w(x)s(2) monolayer
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5680180/
https://www.ncbi.nlm.nih.gov/pubmed/29123167
http://dx.doi.org/10.1038/s41598-017-15286-9
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