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: | , , , , , , |
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| Formato: | article |
| Lenguaje: | EN |
| Publicado: |
Nature Portfolio
2021
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| Materias: | |
| Acceso en línea: | https://doaj.org/article/0306325395234501a1cd40cf281ebed1 |
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| Sumario: | 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. |
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