Structural evolution and phase transition mechanism of $$\hbox {MoSe}_2$$ MoSe 2 under high pressure

Structural evolution and phase transition mechanism of $$\hbox {MoSe}_2$$ MoSe 2 under high pressure

Abstract $$\hbox {MoSe}_2$$ MoSe 2 is a layered transition-metal dichalcogenide (TMD) with outstanding electronic and optical properties, which is widely used in field-effect transistor (FET). Here the structural evolution and phase transition of $$\hbox {MoSe}_2$$ MoSe 2 under high pressure are sys...

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Autores principales: Yifeng Xiao, Shi He, Mo Li, Weiguo Sun, Zhichao Wu, Wei Dai, Cheng Lu
Formato: article
Lenguaje:EN
Publicado: Nature Portfolio 2021
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Acceso en línea:https://doaj.org/article/0306325395234501a1cd40cf281ebed1
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spelling oai:doaj.org-article:0306325395234501a1cd40cf281ebed12021-11-14T12:22:26ZStructural evolution and phase transition mechanism of $$\hbox {MoSe}_2$$ MoSe 2 under high pressure10.1038/s41598-021-01527-52045-2322https://doaj.org/article/0306325395234501a1cd40cf281ebed12021-11-01T00:00:00Zhttps://doi.org/10.1038/s41598-021-01527-5https://doaj.org/toc/2045-2322Abstract $$\hbox {MoSe}_2$$ MoSe 2 is a layered transition-metal dichalcogenide (TMD) with outstanding electronic and optical properties, which is widely used in field-effect transistor (FET). Here the structural evolution and phase transition of $$\hbox {MoSe}_2$$ MoSe 2 under high pressure are systematically studied by CALYPSO structural search method and first-principles calculations. The structural evolutions of $$\hbox {MoSe}_2$$ MoSe 2 show that the ground state structure under ambient pressure is the experimentally observed P6 $$_3$$ 3 /mmc phase, which transfers to R3m phase at 1.9 GPa. The trigonal R3m phase of $$\hbox {MoSe}_2$$ MoSe 2 is stable up to 72.1 GPa, then, it transforms into a new P6 $$_3$$ 3 /mmc phase with different atomic coordinates of Se atoms. This phase is extremely robust under ultrahigh pressure and finally changes to another trigonal R-3m phase under 491.1 GPa. The elastic constants and phonon dispersion curves indicate that the ambient pressure phase and three new high-pressure phases are all stable. The electronic band structure and projected density of states analyses reveal a pressure induced semiconducting to metallic transition under 72.1 GPa. These results offer a detailed structural evolution and phase diagram of $$\hbox {MoSe}_2$$ MoSe 2 under high pressure, which may also provide insights for exploration other TMDs under ultrahigh pressure.Yifeng XiaoShi HeMo LiWeiguo SunZhichao WuWei DaiCheng LuNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 11, Iss 1, Pp 1-7 (2021)
institution DOAJ
collection DOAJ
language EN
topic Medicine
R
Science
Q
spellingShingle Medicine
R
Science
Q
Yifeng Xiao
Shi He
Mo Li
Weiguo Sun
Zhichao Wu
Wei Dai
Cheng Lu
Structural evolution and phase transition mechanism of $$\hbox {MoSe}_2$$ MoSe 2 under high pressure
description Abstract $$\hbox {MoSe}_2$$ MoSe 2 is a layered transition-metal dichalcogenide (TMD) with outstanding electronic and optical properties, which is widely used in field-effect transistor (FET). Here the structural evolution and phase transition of $$\hbox {MoSe}_2$$ MoSe 2 under high pressure are systematically studied by CALYPSO structural search method and first-principles calculations. The structural evolutions of $$\hbox {MoSe}_2$$ MoSe 2 show that the ground state structure under ambient pressure is the experimentally observed P6 $$_3$$ 3 /mmc phase, which transfers to R3m phase at 1.9 GPa. The trigonal R3m phase of $$\hbox {MoSe}_2$$ MoSe 2 is stable up to 72.1 GPa, then, it transforms into a new P6 $$_3$$ 3 /mmc phase with different atomic coordinates of Se atoms. This phase is extremely robust under ultrahigh pressure and finally changes to another trigonal R-3m phase under 491.1 GPa. The elastic constants and phonon dispersion curves indicate that the ambient pressure phase and three new high-pressure phases are all stable. The electronic band structure and projected density of states analyses reveal a pressure induced semiconducting to metallic transition under 72.1 GPa. These results offer a detailed structural evolution and phase diagram of $$\hbox {MoSe}_2$$ MoSe 2 under high pressure, which may also provide insights for exploration other TMDs under ultrahigh pressure.
format article
author Yifeng Xiao
Shi He
Mo Li
Weiguo Sun
Zhichao Wu
Wei Dai
Cheng Lu
author_facet Yifeng Xiao
Shi He
Mo Li
Weiguo Sun
Zhichao Wu
Wei Dai
Cheng Lu
author_sort Yifeng Xiao
title Structural evolution and phase transition mechanism of $$\hbox {MoSe}_2$$ MoSe 2 under high pressure
title_short Structural evolution and phase transition mechanism of $$\hbox {MoSe}_2$$ MoSe 2 under high pressure
title_full Structural evolution and phase transition mechanism of $$\hbox {MoSe}_2$$ MoSe 2 under high pressure
title_fullStr Structural evolution and phase transition mechanism of $$\hbox {MoSe}_2$$ MoSe 2 under high pressure
title_full_unstemmed Structural evolution and phase transition mechanism of $$\hbox {MoSe}_2$$ MoSe 2 under high pressure
title_sort structural evolution and phase transition mechanism of $$\hbox {mose}_2$$ mose 2 under high pressure
publisher Nature Portfolio
publishDate 2021
url https://doaj.org/article/0306325395234501a1cd40cf281ebed1
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