Theoretical Study of Pressure-Induced Phase Transitions in Sb<sub>2</sub>S<sub>3</sub>, Bi<sub>2</sub>S<sub>3</sub>, and Sb<sub>2</sub>Se<sub>3</sub>
We report an ab initio study of Sb<sub>2</sub>S<sub>3</sub>, Sb<sub>2</sub>Se<sub>3</sub>, and Bi<sub>2</sub>S<sub>3</sub> sesquichalcogenides at hydrostatic pressures of up to 60 GPa. We explore the possibility that the <i&g...
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MDPI AG
2023-03-01
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| Series: | Crystals |
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| Online Access: | https://www.mdpi.com/2073-4352/13/3/498 |
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| author | Estelina Lora da Silva Mario C. Santos Plácida Rodríguez-Hernández Alfonso Muñoz Francisco Javier Manjón |
| author_facet | Estelina Lora da Silva Mario C. Santos Plácida Rodríguez-Hernández Alfonso Muñoz Francisco Javier Manjón |
| author_sort | Estelina Lora da Silva |
| collection | DOAJ |
| description | We report an ab initio study of Sb<sub>2</sub>S<sub>3</sub>, Sb<sub>2</sub>Se<sub>3</sub>, and Bi<sub>2</sub>S<sub>3</sub> sesquichalcogenides at hydrostatic pressures of up to 60 GPa. We explore the possibility that the <i>C2/m</i>, <i>C2/c</i>, the disordered <i>Im-3m</i>, and the <i>I4/mmm</i> phases observed in sesquichalcogenides with heavier cations, viz. Bi<sub>2</sub>Se<sub>3</sub>, Bi<sub>2</sub>Te<sub>3</sub>, and Sb<sub>2</sub>Te<sub>3</sub>, could also be formed in Sb<sub>2</sub>S<sub>3</sub>, Sb<sub>2</sub>Se<sub>3</sub>, and Bi<sub>2</sub>S<sub>3</sub>, as suggested from recent experiments. Our calculations show that the <i>C2/c</i> phase is not energetically favorable in any of the three compounds, up to 60 GPa. The <i>C2/m</i> system is also unfavorable for Sb<sub>2</sub>S<sub>3</sub> and Bi<sub>2</sub>S<sub>3</sub>; however, it is energetically favorable with respect to the <i>Pnma</i> phase of Sb<sub>2</sub>Se<sub>3</sub> above 10 GPa. Finally, the <i>I4/mmm</i> and the disordered body-centered cubic-type <i>Im-3m</i> structures are competitive in energy and are energetically more stable than the <i>C2/m</i> phase at pressures beyond 30 GPa. The dynamical stabilities of the <i>Pnma</i>, <i>Im-3m</i>, <i>C2/m</i>, and <i>I4/mmm</i> structural phases at high pressures are discussed for the three compounds. |
| first_indexed | 2024-03-11T06:42:42Z |
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| institution | Directory Open Access Journal |
| issn | 2073-4352 |
| language | English |
| last_indexed | 2024-03-11T06:42:42Z |
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| spelling | doaj.art-52566292e2a44eee9511a25d473c26062023-11-17T10:29:36ZengMDPI AGCrystals2073-43522023-03-0113349810.3390/cryst13030498Theoretical Study of Pressure-Induced Phase Transitions in Sb<sub>2</sub>S<sub>3</sub>, Bi<sub>2</sub>S<sub>3</sub>, and Sb<sub>2</sub>Se<sub>3</sub>Estelina Lora da Silva0Mario C. Santos1Plácida Rodríguez-Hernández2Alfonso Muñoz3Francisco Javier Manjón4IFIMUP, Institute of Physics for Advanced Materials, Nanotechnology and Photonics, Department of Physics and Astronomy, Faculty of Sciences, University of Porto, Rua do Campo Alegre, 687, 4169-007 Porto, PortugalInstituto dos Pupilos do Exército, Estrada de Benfica, nº 374, 1549-016 Lisboa, PortugalDepartamento de Física, Instituto de Materiales y Nanotecnología, MALTA Consolider Team, Universidad de La Laguna, 38200 Tenerife, SpainDepartamento de Física, Instituto de Materiales y Nanotecnología, MALTA Consolider Team, Universidad de La Laguna, 38200 Tenerife, SpainInstituto de Diseño para la Fabricación y Producción Automatizada, MALTA Consolider Team, Universitat Politècnica de València, 46022 València, SpainWe report an ab initio study of Sb<sub>2</sub>S<sub>3</sub>, Sb<sub>2</sub>Se<sub>3</sub>, and Bi<sub>2</sub>S<sub>3</sub> sesquichalcogenides at hydrostatic pressures of up to 60 GPa. We explore the possibility that the <i>C2/m</i>, <i>C2/c</i>, the disordered <i>Im-3m</i>, and the <i>I4/mmm</i> phases observed in sesquichalcogenides with heavier cations, viz. Bi<sub>2</sub>Se<sub>3</sub>, Bi<sub>2</sub>Te<sub>3</sub>, and Sb<sub>2</sub>Te<sub>3</sub>, could also be formed in Sb<sub>2</sub>S<sub>3</sub>, Sb<sub>2</sub>Se<sub>3</sub>, and Bi<sub>2</sub>S<sub>3</sub>, as suggested from recent experiments. Our calculations show that the <i>C2/c</i> phase is not energetically favorable in any of the three compounds, up to 60 GPa. The <i>C2/m</i> system is also unfavorable for Sb<sub>2</sub>S<sub>3</sub> and Bi<sub>2</sub>S<sub>3</sub>; however, it is energetically favorable with respect to the <i>Pnma</i> phase of Sb<sub>2</sub>Se<sub>3</sub> above 10 GPa. Finally, the <i>I4/mmm</i> and the disordered body-centered cubic-type <i>Im-3m</i> structures are competitive in energy and are energetically more stable than the <i>C2/m</i> phase at pressures beyond 30 GPa. The dynamical stabilities of the <i>Pnma</i>, <i>Im-3m</i>, <i>C2/m</i>, and <i>I4/mmm</i> structural phases at high pressures are discussed for the three compounds.https://www.mdpi.com/2073-4352/13/3/498density functional theoryhigh-pressure effectslattice dynamics |
| spellingShingle | Estelina Lora da Silva Mario C. Santos Plácida Rodríguez-Hernández Alfonso Muñoz Francisco Javier Manjón Theoretical Study of Pressure-Induced Phase Transitions in Sb<sub>2</sub>S<sub>3</sub>, Bi<sub>2</sub>S<sub>3</sub>, and Sb<sub>2</sub>Se<sub>3</sub> Crystals density functional theory high-pressure effects lattice dynamics |
| title | Theoretical Study of Pressure-Induced Phase Transitions in Sb<sub>2</sub>S<sub>3</sub>, Bi<sub>2</sub>S<sub>3</sub>, and Sb<sub>2</sub>Se<sub>3</sub> |
| title_full | Theoretical Study of Pressure-Induced Phase Transitions in Sb<sub>2</sub>S<sub>3</sub>, Bi<sub>2</sub>S<sub>3</sub>, and Sb<sub>2</sub>Se<sub>3</sub> |
| title_fullStr | Theoretical Study of Pressure-Induced Phase Transitions in Sb<sub>2</sub>S<sub>3</sub>, Bi<sub>2</sub>S<sub>3</sub>, and Sb<sub>2</sub>Se<sub>3</sub> |
| title_full_unstemmed | Theoretical Study of Pressure-Induced Phase Transitions in Sb<sub>2</sub>S<sub>3</sub>, Bi<sub>2</sub>S<sub>3</sub>, and Sb<sub>2</sub>Se<sub>3</sub> |
| title_short | Theoretical Study of Pressure-Induced Phase Transitions in Sb<sub>2</sub>S<sub>3</sub>, Bi<sub>2</sub>S<sub>3</sub>, and Sb<sub>2</sub>Se<sub>3</sub> |
| title_sort | theoretical study of pressure induced phase transitions in sb sub 2 sub s sub 3 sub bi sub 2 sub s sub 3 sub and sb sub 2 sub se sub 3 sub |
| topic | density functional theory high-pressure effects lattice dynamics |
| url | https://www.mdpi.com/2073-4352/13/3/498 |
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