Pressure-induced phase transition and band-gap decrease in semiconducting Na3Bi(IO3)6
We report a combined experimental/theoretical high-pressure study of Na3Bi(IO3)6 under compression to 11.2 GPa at ambient temperature. Through a combination of single-crystal and powder synchrotron X-ray diffraction, optical absorption measurements and ab initio density functional theory calculation...
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Elsevier
2023-01-01
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| Series: | Results in Physics |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S221137972200777X |
| _version_ | 1828061852734586880 |
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| author | Robin Turnbull Javier González-Platas Akun Liang Dequan Jiang Yonggang Wang Catalin Popescu Plácida Rodríguez-Hernández Alfonso Muñoz Jordi Ibáñez Daniel Errandonea |
| author_facet | Robin Turnbull Javier González-Platas Akun Liang Dequan Jiang Yonggang Wang Catalin Popescu Plácida Rodríguez-Hernández Alfonso Muñoz Jordi Ibáñez Daniel Errandonea |
| author_sort | Robin Turnbull |
| collection | DOAJ |
| description | We report a combined experimental/theoretical high-pressure study of Na3Bi(IO3)6 under compression to 11.2 GPa at ambient temperature. Through a combination of single-crystal and powder synchrotron X-ray diffraction, optical absorption measurements and ab initio density functional theory calculations we unambiguously show a first-order pressure-induced phase transition at around 9.5 GPa from the ambient pressure phase, referred to here as α-Na3Bi(IO3)6, to a new crystalline structure referred to here as β-Na3Bi(IO3)6. The triclinic (P-1) to triclinic (P1) phase transition is characterised by a doubling of the primitive cell volume, whereby the crystallographic b-axis doubles in length, and by a decrease in the volume per formula unit of approximately 3 %. The phase transition is also characterised by an indirect → indirect electronic bandgap decrease of approximately 0.1 eV as measured by absorption spectroscopy (3.44(1) → 3.32(1) eV) and calculated via density functional calculations (2.48 → 2.33 eV). We also report the pressure evolution of the crystal lattice parameters and isothermal compressibility tensor of the ambient pressure phase α-Na3Bi(IO3)6, which reveals highly anisotropic compressibility and a bulk modulus of 30.4(7) GPa. |
| first_indexed | 2024-04-10T22:20:16Z |
| format | Article |
| id | doaj.art-cea09062b8a345969c4b1a30ed0e22c7 |
| institution | Directory Open Access Journal |
| issn | 2211-3797 |
| language | English |
| last_indexed | 2024-04-10T22:20:16Z |
| publishDate | 2023-01-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Results in Physics |
| spelling | doaj.art-cea09062b8a345969c4b1a30ed0e22c72023-01-18T04:30:35ZengElsevierResults in Physics2211-37972023-01-0144106156Pressure-induced phase transition and band-gap decrease in semiconducting Na3Bi(IO3)6Robin Turnbull0Javier González-Platas1Akun Liang2Dequan Jiang3Yonggang Wang4Catalin Popescu5Plácida Rodríguez-Hernández6Alfonso Muñoz7Jordi Ibáñez8Daniel Errandonea9Departamento de Física Aplicada - Instituto de Ciencia de Materiales, MALTA Consolider Team, Universidad de Valencia, Edificio de Investigación, C/Dr. Moliner 50, Burjassot, 46100 Valencia, Spain; Corresponding author.Departamento de Física - Instituto Universitario de Estudios Avanzados en Física Atómica, Molecular y Fotónica (IUDEA), MALTA Consolider Team, Universidad de La Laguna, Avenida Astrofísico Fco. Sánchez s/n, La Laguna, Tenerife, E-38204, SpainDepartamento de Física Aplicada - Instituto de Ciencia de Materiales, MALTA Consolider Team, Universidad de Valencia, Edificio de Investigación, C/Dr. Moliner 50, Burjassot, 46100 Valencia, SpainCenter for High Pressure Science and Technology Advanced Research, Beijing 100094, ChinaCenter for High Pressure Science and Technology Advanced Research, Beijing 100094, ChinaCELLS-ALBA Synchrotron Light Facility, 08290 Cerdanyola del Vallès, Barcelona, SpainDepartamento de Física, Instituto de Materiales y Nanotecnología, MALTA Consolider Team, Universidad de La Laguna, La Laguna, E-38204 Tenerife, SpainDepartamento de Física, Instituto de Materiales y Nanotecnología, MALTA Consolider Team, Universidad de La Laguna, La Laguna, E-38204 Tenerife, SpainGeosciences Barcelona (GEO3BCN-CSIC), MALTA Consolider Team, 08028 Barcelona, SpainDepartamento de Física Aplicada - Instituto de Ciencia de Materiales, MALTA Consolider Team, Universidad de Valencia, Edificio de Investigación, C/Dr. Moliner 50, Burjassot, 46100 Valencia, SpainWe report a combined experimental/theoretical high-pressure study of Na3Bi(IO3)6 under compression to 11.2 GPa at ambient temperature. Through a combination of single-crystal and powder synchrotron X-ray diffraction, optical absorption measurements and ab initio density functional theory calculations we unambiguously show a first-order pressure-induced phase transition at around 9.5 GPa from the ambient pressure phase, referred to here as α-Na3Bi(IO3)6, to a new crystalline structure referred to here as β-Na3Bi(IO3)6. The triclinic (P-1) to triclinic (P1) phase transition is characterised by a doubling of the primitive cell volume, whereby the crystallographic b-axis doubles in length, and by a decrease in the volume per formula unit of approximately 3 %. The phase transition is also characterised by an indirect → indirect electronic bandgap decrease of approximately 0.1 eV as measured by absorption spectroscopy (3.44(1) → 3.32(1) eV) and calculated via density functional calculations (2.48 → 2.33 eV). We also report the pressure evolution of the crystal lattice parameters and isothermal compressibility tensor of the ambient pressure phase α-Na3Bi(IO3)6, which reveals highly anisotropic compressibility and a bulk modulus of 30.4(7) GPa.http://www.sciencedirect.com/science/article/pii/S221137972200777XMatter at extreme conditionsNew materialsPhase transitionsHigh pressureSynchrotron X-ray diffraction |
| spellingShingle | Robin Turnbull Javier González-Platas Akun Liang Dequan Jiang Yonggang Wang Catalin Popescu Plácida Rodríguez-Hernández Alfonso Muñoz Jordi Ibáñez Daniel Errandonea Pressure-induced phase transition and band-gap decrease in semiconducting Na3Bi(IO3)6 Results in Physics Matter at extreme conditions New materials Phase transitions High pressure Synchrotron X-ray diffraction |
| title | Pressure-induced phase transition and band-gap decrease in semiconducting Na3Bi(IO3)6 |
| title_full | Pressure-induced phase transition and band-gap decrease in semiconducting Na3Bi(IO3)6 |
| title_fullStr | Pressure-induced phase transition and band-gap decrease in semiconducting Na3Bi(IO3)6 |
| title_full_unstemmed | Pressure-induced phase transition and band-gap decrease in semiconducting Na3Bi(IO3)6 |
| title_short | Pressure-induced phase transition and band-gap decrease in semiconducting Na3Bi(IO3)6 |
| title_sort | pressure induced phase transition and band gap decrease in semiconducting na3bi io3 6 |
| topic | Matter at extreme conditions New materials Phase transitions High pressure Synchrotron X-ray diffraction |
| url | http://www.sciencedirect.com/science/article/pii/S221137972200777X |
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