Vibrational-mechanical properties of the highly-mismatched Cd1−xBexTe semiconductor alloy: experiment and ab initio calculations
Abstract The emerging CdTe–BeTe semiconductor alloy that exhibits a dramatic mismatch in bond covalency and bond stiffness clarifying its vibrational-mechanical properties is used as a benchmark to test the limits of the percolation model (PM) worked out to explain the complex Raman spectra of the r...
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| Format: | Article |
| Language: | English |
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Nature Portfolio
2023-09-01
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| Series: | Scientific Reports |
| Online Access: | https://doi.org/10.1038/s41598-023-39248-6 |
| _version_ | 1797560161827553280 |
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| author | A. Elmahjoubi M. B. Shoker O. Pagès V. J. B. Torres A. Polian A. V. Postnikov C. Bellin K. Béneut C. Gardiennet G. Kervern A. En Naciri L. Broch R. Hajj Hussein J.-P. Itié L. Nataf S. Ravy P. Franchetti S. Diliberto S. Michel A. Abouais K. Strzałkowski |
| author_facet | A. Elmahjoubi M. B. Shoker O. Pagès V. J. B. Torres A. Polian A. V. Postnikov C. Bellin K. Béneut C. Gardiennet G. Kervern A. En Naciri L. Broch R. Hajj Hussein J.-P. Itié L. Nataf S. Ravy P. Franchetti S. Diliberto S. Michel A. Abouais K. Strzałkowski |
| author_sort | A. Elmahjoubi |
| collection | DOAJ |
| description | Abstract The emerging CdTe–BeTe semiconductor alloy that exhibits a dramatic mismatch in bond covalency and bond stiffness clarifying its vibrational-mechanical properties is used as a benchmark to test the limits of the percolation model (PM) worked out to explain the complex Raman spectra of the related but less contrasted Zn1−xBex-chalcogenides. The test is done by way of experiment ( $$x\le 0.11$$ x ≤ 0.11 ), combining Raman scattering with X-ray diffraction at high pressure, and ab initio calculations ( $$x$$ x ~ 0–0.5; $$x$$ x ~1). The (macroscopic) bulk modulus $${B}_{0}$$ B 0 drops below the CdTe value on minor Be incorporation, at variance with a linear $${B}_{0}$$ B 0 versus $$x$$ x increase predicted ab initio, thus hinting at large anharmonic effects in the real crystal. Yet, no anomaly occurs at the (microscopic) bond scale as the regular bimodal PM-type Raman signal predicted ab initio for Be–Te in minority ( $$x$$ x ~0, 0.5) is barely detected experimentally. At large Be content ( $$x$$ x ~1), the same bimodal signal relaxes all the way down to inversion, an unprecedented case. However, specific pressure dependencies of the regular ( $$x$$ x ~0, 0.5) and inverted ( $$x$$ x ~1) Be–Te Raman doublets are in line with the predictions of the PM. Hence, the PM applies as such to Cd1−xBexTe without further refinement, albeit in a “relaxed” form. This enhances the model’s validity as a generic descriptor of phonons in alloys. |
| first_indexed | 2024-03-10T17:55:32Z |
| format | Article |
| id | doaj.art-0a3a168ebbb74358b275589ee05592f0 |
| institution | Directory Open Access Journal |
| issn | 2045-2322 |
| language | English |
| last_indexed | 2024-03-10T17:55:32Z |
| publishDate | 2023-09-01 |
| publisher | Nature Portfolio |
| record_format | Article |
| series | Scientific Reports |
| spelling | doaj.art-0a3a168ebbb74358b275589ee05592f02023-11-20T09:11:00ZengNature PortfolioScientific Reports2045-23222023-09-0113111110.1038/s41598-023-39248-6Vibrational-mechanical properties of the highly-mismatched Cd1−xBexTe semiconductor alloy: experiment and ab initio calculationsA. Elmahjoubi0M. B. Shoker1O. Pagès2V. J. B. Torres3A. Polian4A. V. Postnikov5C. Bellin6K. Béneut7C. Gardiennet8G. Kervern9A. En Naciri10L. Broch11R. Hajj Hussein12J.-P. Itié13L. Nataf14S. Ravy15P. Franchetti16S. Diliberto17S. Michel18A. Abouais19K. Strzałkowski20LCP-A2MC, UR 4632, Université de LorraineLCP-A2MC, UR 4632, Université de LorraineLCP-A2MC, UR 4632, Université de LorraineDepartamento de Fisica and i3N, Universidade de AveiroInstitut de Minéralogie, de Physique des Matériaux et de Cosmochimie, Sorbonne Université — UMR CNRS 7590LCP-A2MC, UR 4632, Université de LorraineInstitut de Minéralogie, de Physique des Matériaux et de Cosmochimie, Sorbonne Université — UMR CNRS 7590Institut de Minéralogie, de Physique des Matériaux et de Cosmochimie, Sorbonne Université — UMR CNRS 7590Laboratoire de Cristallographie, Résonance Magnétique et Modélisations, CRM2, UMR 7036, Université de LorraineLaboratoire de Cristallographie, Résonance Magnétique et Modélisations, CRM2, UMR 7036, Université de LorraineLCP-A2MC, UR 4632, Université de LorraineLCP-A2MC, UR 4632, Université de LorraineLCP-A2MC, UR 4632, Université de LorraineSynchrotron SOLEIL, L’Orme des Merisiers Saint-AubinSynchrotron SOLEIL, L’Orme des Merisiers Saint-AubinSynchrotron SOLEIL, L’Orme des Merisiers Saint-AubinLCP-A2MC, UR 4632, Université de LorraineIJL, CNRS, Université de LorraineIJL, CNRS, Université de LorraineFaculty of Physics, Astronomy and Informatics, Institute of Physics, Nicolaus Copernicus University in ToruńFaculty of Physics, Astronomy and Informatics, Institute of Physics, Nicolaus Copernicus University in ToruńAbstract The emerging CdTe–BeTe semiconductor alloy that exhibits a dramatic mismatch in bond covalency and bond stiffness clarifying its vibrational-mechanical properties is used as a benchmark to test the limits of the percolation model (PM) worked out to explain the complex Raman spectra of the related but less contrasted Zn1−xBex-chalcogenides. The test is done by way of experiment ( $$x\le 0.11$$ x ≤ 0.11 ), combining Raman scattering with X-ray diffraction at high pressure, and ab initio calculations ( $$x$$ x ~ 0–0.5; $$x$$ x ~1). The (macroscopic) bulk modulus $${B}_{0}$$ B 0 drops below the CdTe value on minor Be incorporation, at variance with a linear $${B}_{0}$$ B 0 versus $$x$$ x increase predicted ab initio, thus hinting at large anharmonic effects in the real crystal. Yet, no anomaly occurs at the (microscopic) bond scale as the regular bimodal PM-type Raman signal predicted ab initio for Be–Te in minority ( $$x$$ x ~0, 0.5) is barely detected experimentally. At large Be content ( $$x$$ x ~1), the same bimodal signal relaxes all the way down to inversion, an unprecedented case. However, specific pressure dependencies of the regular ( $$x$$ x ~0, 0.5) and inverted ( $$x$$ x ~1) Be–Te Raman doublets are in line with the predictions of the PM. Hence, the PM applies as such to Cd1−xBexTe without further refinement, albeit in a “relaxed” form. This enhances the model’s validity as a generic descriptor of phonons in alloys.https://doi.org/10.1038/s41598-023-39248-6 |
| spellingShingle | A. Elmahjoubi M. B. Shoker O. Pagès V. J. B. Torres A. Polian A. V. Postnikov C. Bellin K. Béneut C. Gardiennet G. Kervern A. En Naciri L. Broch R. Hajj Hussein J.-P. Itié L. Nataf S. Ravy P. Franchetti S. Diliberto S. Michel A. Abouais K. Strzałkowski Vibrational-mechanical properties of the highly-mismatched Cd1−xBexTe semiconductor alloy: experiment and ab initio calculations Scientific Reports |
| title | Vibrational-mechanical properties of the highly-mismatched Cd1−xBexTe semiconductor alloy: experiment and ab initio calculations |
| title_full | Vibrational-mechanical properties of the highly-mismatched Cd1−xBexTe semiconductor alloy: experiment and ab initio calculations |
| title_fullStr | Vibrational-mechanical properties of the highly-mismatched Cd1−xBexTe semiconductor alloy: experiment and ab initio calculations |
| title_full_unstemmed | Vibrational-mechanical properties of the highly-mismatched Cd1−xBexTe semiconductor alloy: experiment and ab initio calculations |
| title_short | Vibrational-mechanical properties of the highly-mismatched Cd1−xBexTe semiconductor alloy: experiment and ab initio calculations |
| title_sort | vibrational mechanical properties of the highly mismatched cd1 xbexte semiconductor alloy experiment and ab initio calculations |
| url | https://doi.org/10.1038/s41598-023-39248-6 |
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