Robust phonon engineering and symmetry-selective lattice dynamics in CrSBr$_{1-x}$Cl$_{x}$
Authors:
- Satyam SahuSSSatyam Sahu
- Arsalan HashemiAHArsalan Hashemi
- Mahdi Ghorbani-AslMGMahdi Ghorbani-Asl
- János KoltaiJKJános Koltai
- Jan MaňákJMJan Maňák
- Mikko KarttunenMKMikko Karttunen
- Arkady V. KrasheninnikovAKArkady V. Krasheninnikov
- Matěj VelickýMVMatěj Velický
- Otakar FrankOtakar Frank
Preprint
Abstract
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.
Keywords
All Related Versions
This publication has 29 references indexed in Scilit:
- van der Waals CrSBr Alloys with Tunable Magnetic and Optical PropertiesNano Letters, 2026
- Designing Magnetic Properties in CrSBr through Hydrostatic Pressure and Ligand SubstitutionAdvanced Physics Research, 2023
- The Bulk van der Waals Layered Magnet CrSBr is a Quasi-1D MaterialACS Nano, 2023
- Probing Defects and Spin‐Phonon Coupling in CrSBr via Resonant Raman ScatteringAdvanced Functional Materials, 2023
- Precision Chemistry in Two-Dimensional Materials: Adding, Removing, and Replacing the Atoms at WillAccounts of Materials Research, 2021
- Layered Antiferromagnetism Induces Large Negative Magnetoresistance in the van der Waals Semiconductor CrSBrAdvanced Materials, 2020
- Which Transition Metal Atoms Can Be Embedded into Two-Dimensional Molybdenum Dichalcogenides and Add Magnetism?Nano Letters, 2019
- Phononics in low-dimensional materialsMaterials Today, 2012
- Effect of the damping function in dispersion corrected density functional theoryJournal of Computational Chemistry, 2011
- Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis setComputational Materials Science, 1996