Boron Isotope Effects on Raman Scattering in Bulk BN, BP, and BAs: A Density-Functional Theory Study
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arXiv
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| Autores principales: | , , , |
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| Formato: | Preprint |
| Publicado: |
2024
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| _version_ | 1866916379920171008 |
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| author | Cherati, Nima Ghafari Sarsari, I. Abdolhosseini Hashemi, Arsalan Ala-Nissila, Tapio |
| author_facet | Cherati, Nima Ghafari Sarsari, I. Abdolhosseini Hashemi, Arsalan Ala-Nissila, Tapio |
| contents | For many materials, Raman spectra are intricately structured and provide valuable information about compositional stoichiometry and crystal quality. Here we use density-functional theory calculations, mass approximation, and the Raman intensity weighted $Γ$-point density of state approach to analyze Raman scattering and vibrational modes in zincblende, wurtzite, and hexagonal BX (X = N, P, and As) structures. The influence of crystal structure and boron isotope disorder on Raman line shapes is examined. Our results demonstrate that long-range Coulomb interactions significantly influence the evolution of Raman spectra in cubic and wurtzite BN compounds. With the evolution of the compositional rate from $^{11}$B to $^{10}$B, a shift toward higher frequencies, as well as the maximum broadening and asymmetry of the Raman peaks, is expected around the 1:1 ratio. The calculated results are in excellent agreement with the available experimental data. This study serves as a guide for understanding how crystal symmetry and isotope disorder affect phonons in BX compounds, which are relevant to quantum single-photon emitters, heat management, and crystal quality assessments. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2409_01671 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Boron Isotope Effects on Raman Scattering in Bulk BN, BP, and BAs: A Density-Functional Theory Study Cherati, Nima Ghafari Sarsari, I. Abdolhosseini Hashemi, Arsalan Ala-Nissila, Tapio Materials Science Computational Physics For many materials, Raman spectra are intricately structured and provide valuable information about compositional stoichiometry and crystal quality. Here we use density-functional theory calculations, mass approximation, and the Raman intensity weighted $Γ$-point density of state approach to analyze Raman scattering and vibrational modes in zincblende, wurtzite, and hexagonal BX (X = N, P, and As) structures. The influence of crystal structure and boron isotope disorder on Raman line shapes is examined. Our results demonstrate that long-range Coulomb interactions significantly influence the evolution of Raman spectra in cubic and wurtzite BN compounds. With the evolution of the compositional rate from $^{11}$B to $^{10}$B, a shift toward higher frequencies, as well as the maximum broadening and asymmetry of the Raman peaks, is expected around the 1:1 ratio. The calculated results are in excellent agreement with the available experimental data. This study serves as a guide for understanding how crystal symmetry and isotope disorder affect phonons in BX compounds, which are relevant to quantum single-photon emitters, heat management, and crystal quality assessments. |
| title | Boron Isotope Effects on Raman Scattering in Bulk BN, BP, and BAs: A Density-Functional Theory Study |
| topic | Materials Science Computational Physics |
| url | https://arxiv.org/abs/2409.01671 |