Structural, vibrational, and electronic behavior of two GaGeTe polytypes under compression
GaGeTe is a layered topological semimetal that has been recently found to exist in at least two different polytypes, α-GaGeTe (R3¯m) and β-GaGeTe (P63mc). Here we report a joint experimental and theoretical study of the structural, vibrational, and electronic properties of these two polytypes in hig...
| Main Authors: | , , , , , , , , , , , , , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Elsevier
2023-08-01
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| Series: | Materials Today Advances |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2590049823000632 |
| _version_ | 1797727678769397760 |
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| author | E. Bandiello S. Gallego-Parra A. Liang J.A. Sans V. Cuenca-Gotor E. Lora da Silva R. Vilaplana P. Rodríguez-Hernández A. Muñoz D. Diaz-Anichtchenko C. Popescu F.G. Alabarse C. Rudamas C. Drasar A. Segura D. Errandonea F.J. Manjón |
| author_facet | E. Bandiello S. Gallego-Parra A. Liang J.A. Sans V. Cuenca-Gotor E. Lora da Silva R. Vilaplana P. Rodríguez-Hernández A. Muñoz D. Diaz-Anichtchenko C. Popescu F.G. Alabarse C. Rudamas C. Drasar A. Segura D. Errandonea F.J. Manjón |
| author_sort | E. Bandiello |
| collection | DOAJ |
| description | GaGeTe is a layered topological semimetal that has been recently found to exist in at least two different polytypes, α-GaGeTe (R3¯m) and β-GaGeTe (P63mc). Here we report a joint experimental and theoretical study of the structural, vibrational, and electronic properties of these two polytypes in high-pressure conditions. Both polytypes show anisotropic compressibility and two phase transitions, above 7 and 15 GPa, respectively, as confirmed by XRD and Raman spectroscopy measurements. Although the nature of the high-pressure phases could not be confirmed, comparison with other chalcogenides and total-energy calculations allow us to propose possible high-pressure phases for both polytypes with an increase in coordination for Ga and Ge atoms from 4 to 6. In particular, the simplification of the X-ray pattern for both polytypes above 15 GPa suggests a transition to a structure of relatively higher symmetry than the original one. This result is consistent with the rocksalt-like high-pressure phases observed in parent III-VI semiconductors, such as GaTe, GaSe, and InSe. Pressure-induced amorphization is observed upon pressure release. The electronic band structures of α-GaGeTe and β-GaGeTe and their pressure dependence also show similarities to III-VI semiconductors, thus suggesting that the germanene-like sublayer induces a semimetallic character in both GaGeTe polytypes. Above 3 GPa, both polytypes lose their topological features, due to the opening of the direct band gap, while the reduction of the interlayer space increases the thermal conductivity at high pressure. |
| first_indexed | 2024-03-12T11:03:02Z |
| format | Article |
| id | doaj.art-f727a5bd6cad4ebfb180f3d1bc2e2525 |
| institution | Directory Open Access Journal |
| issn | 2590-0498 |
| language | English |
| last_indexed | 2024-03-12T11:03:02Z |
| publishDate | 2023-08-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Materials Today Advances |
| spelling | doaj.art-f727a5bd6cad4ebfb180f3d1bc2e25252023-09-02T04:32:21ZengElsevierMaterials Today Advances2590-04982023-08-0119100403Structural, vibrational, and electronic behavior of two GaGeTe polytypes under compressionE. Bandiello0S. Gallego-Parra1A. Liang2J.A. Sans3V. Cuenca-Gotor4E. Lora da Silva5R. Vilaplana6P. Rodríguez-Hernández7A. Muñoz8D. Diaz-Anichtchenko9C. Popescu10F.G. Alabarse11C. Rudamas12C. Drasar13A. Segura14D. Errandonea15F.J. Manjón16Instituto de Diseño para La Fabricación y Producción Automatizada, MALTA Consolider Team, Universitat Politècnica de València, 46022, Valencia, Spain; Corresponding author.Instituto de Diseño para La Fabricación y Producción Automatizada, MALTA Consolider Team, Universitat Politècnica de València, 46022, Valencia, Spain; Corresponding author.Departamento de Física Aplicada-ICMUV, MALTA Consolider Team, Universitat de València, 46100, Burjassot, SpainInstituto de Diseño para La Fabricación y Producción Automatizada, MALTA Consolider Team, Universitat Politècnica de València, 46022, Valencia, SpainInstituto de Diseño para La Fabricación y Producción Automatizada, MALTA Consolider Team, Universitat Politècnica de València, 46022, Valencia, SpainIFIMUP, 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, PortugalCentro de Tecnologías Físicas, MALTA Consolider Team, Universitat Politècnica de València, 46022, València, SpainDepartamento de Física, Instituto de Materiales y Nanotecnología, MALTA Consolider Team, Universidad de La Laguna, La Laguna, 38205, Tenerife, SpainDepartamento de Física, Instituto de Materiales y Nanotecnología, MALTA Consolider Team, Universidad de La Laguna, La Laguna, 38205, Tenerife, SpainDepartamento de Física Aplicada-ICMUV, MALTA Consolider Team, Universitat de València, 46100, Burjassot, SpainCELLS-ALBA Synchrotron Light Facility, MALTA Consolider Team, 08290, Cerdanyola Del Vallès, Barcelona, SpainElettra Sincrotrone Trieste, S.S. 14 - Km 163,5 in AREA Science Park, 34149, Basovizza, Trieste, ItalyEscuela de Física, Facultad de Ciencias Naturales y Matemática, Universidad de El Salvador, San Salvador, El SalvadorFaculty of Chemical Technology, University of Pardubice, Pardubice, 532 10, Czech RepublicDepartamento de Física Aplicada-ICMUV, MALTA Consolider Team, Universitat de València, 46100, Burjassot, SpainDepartamento de Física Aplicada-ICMUV, MALTA Consolider Team, Universitat de València, 46100, Burjassot, SpainInstituto de Diseño para La Fabricación y Producción Automatizada, MALTA Consolider Team, Universitat Politècnica de València, 46022, Valencia, SpainGaGeTe is a layered topological semimetal that has been recently found to exist in at least two different polytypes, α-GaGeTe (R3¯m) and β-GaGeTe (P63mc). Here we report a joint experimental and theoretical study of the structural, vibrational, and electronic properties of these two polytypes in high-pressure conditions. Both polytypes show anisotropic compressibility and two phase transitions, above 7 and 15 GPa, respectively, as confirmed by XRD and Raman spectroscopy measurements. Although the nature of the high-pressure phases could not be confirmed, comparison with other chalcogenides and total-energy calculations allow us to propose possible high-pressure phases for both polytypes with an increase in coordination for Ga and Ge atoms from 4 to 6. In particular, the simplification of the X-ray pattern for both polytypes above 15 GPa suggests a transition to a structure of relatively higher symmetry than the original one. This result is consistent with the rocksalt-like high-pressure phases observed in parent III-VI semiconductors, such as GaTe, GaSe, and InSe. Pressure-induced amorphization is observed upon pressure release. The electronic band structures of α-GaGeTe and β-GaGeTe and their pressure dependence also show similarities to III-VI semiconductors, thus suggesting that the germanene-like sublayer induces a semimetallic character in both GaGeTe polytypes. Above 3 GPa, both polytypes lose their topological features, due to the opening of the direct band gap, while the reduction of the interlayer space increases the thermal conductivity at high pressure.http://www.sciencedirect.com/science/article/pii/S2590049823000632 |
| spellingShingle | E. Bandiello S. Gallego-Parra A. Liang J.A. Sans V. Cuenca-Gotor E. Lora da Silva R. Vilaplana P. Rodríguez-Hernández A. Muñoz D. Diaz-Anichtchenko C. Popescu F.G. Alabarse C. Rudamas C. Drasar A. Segura D. Errandonea F.J. Manjón Structural, vibrational, and electronic behavior of two GaGeTe polytypes under compression Materials Today Advances |
| title | Structural, vibrational, and electronic behavior of two GaGeTe polytypes under compression |
| title_full | Structural, vibrational, and electronic behavior of two GaGeTe polytypes under compression |
| title_fullStr | Structural, vibrational, and electronic behavior of two GaGeTe polytypes under compression |
| title_full_unstemmed | Structural, vibrational, and electronic behavior of two GaGeTe polytypes under compression |
| title_short | Structural, vibrational, and electronic behavior of two GaGeTe polytypes under compression |
| title_sort | structural vibrational and electronic behavior of two gagete polytypes under compression |
| url | http://www.sciencedirect.com/science/article/pii/S2590049823000632 |
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