Robust phonon engineering and symmetry-selective lattice dynamics in CrSBr$_{1-x}$Cl$_{x}$
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arXiv
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| Autores principales: | , , , , , , , , , , , |
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| Formato: | Preprint |
| Publicado: |
2026
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| Materias: | |
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| author | Sahu, Satyam Hashemi, Arsalan Ghorbani-Asl, Mahdi Koltai, János Maňák, Jan Wu, Bing Söll, Aljoscha Sofer, Zdeněk Karttunen, Mikko Krasheninnikov, Arkady V. Velický, Matěj Frank, Otakar |
| author_facet | Sahu, Satyam Hashemi, Arsalan Ghorbani-Asl, Mahdi Koltai, János Maňák, Jan Wu, Bing Söll, Aljoscha Sofer, Zdeněk Karttunen, Mikko Krasheninnikov, Arkady V. Velický, Matěj Frank, Otakar |
| contents | Atomic substitution provides a controlled route to engineer lattice dynamics in low-symmetry two-dimensional materials. Here, by combining polarization-resolved Raman spectroscopy and first-principles calculations, we investigate the evolution of phonon characteristics in CrSBr$_{1-x}$Cl$_{x}$ ($0 \leq x \leq \sim 0.5$) upon partial substitution of Br with Cl atoms. Progressive Cl substitution of Br induces systematic shifts of parent CrSBr out-of-plane $A_\textrm{g}$ phonon modes and activates additional Raman features. These features persist across different polarization configurations and excitation energies, reflecting substitution-induced symmetry lowering and local lattice perturbations. Explicit supercell phonon calculations combined with Raman $Γ$-density-of-states simulations identify these features as symmetry-lowered descendants of parent modes arising from alloy disorder. Complementary strain-dependent calculations reveal that anisotropic lattice compression plays a key role in renormalizing Cr-S dominated phonons. Under near-resonant excitation, stimulated Raman scattering-like amplification remains observable with increasing Cl content, highlighting the resilience of anisotropic electron-phonon coupling in this system. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2601_13119 |
| institution | arXiv |
| publishDate | 2026 |
| record_format | arxiv |
| spellingShingle | Robust phonon engineering and symmetry-selective lattice dynamics in CrSBr$_{1-x}$Cl$_{x}$ Sahu, Satyam Hashemi, Arsalan Ghorbani-Asl, Mahdi Koltai, János Maňák, Jan Wu, Bing Söll, Aljoscha Sofer, Zdeněk Karttunen, Mikko Krasheninnikov, Arkady V. Velický, Matěj Frank, Otakar Materials Science Atomic substitution provides a controlled route to engineer lattice dynamics in low-symmetry two-dimensional materials. Here, by combining polarization-resolved Raman spectroscopy and first-principles calculations, we investigate the evolution of phonon characteristics in CrSBr$_{1-x}$Cl$_{x}$ ($0 \leq x \leq \sim 0.5$) upon partial substitution of Br with Cl atoms. Progressive Cl substitution of Br induces systematic shifts of parent CrSBr out-of-plane $A_\textrm{g}$ phonon modes and activates additional Raman features. These features persist across different polarization configurations and excitation energies, reflecting substitution-induced symmetry lowering and local lattice perturbations. Explicit supercell phonon calculations combined with Raman $Γ$-density-of-states simulations identify these features as symmetry-lowered descendants of parent modes arising from alloy disorder. Complementary strain-dependent calculations reveal that anisotropic lattice compression plays a key role in renormalizing Cr-S dominated phonons. Under near-resonant excitation, stimulated Raman scattering-like amplification remains observable with increasing Cl content, highlighting the resilience of anisotropic electron-phonon coupling in this system. |
| title | Robust phonon engineering and symmetry-selective lattice dynamics in CrSBr$_{1-x}$Cl$_{x}$ |
| topic | Materials Science |
| url | https://arxiv.org/abs/2601.13119 |