Strain-induced simultaneous modulation of ferromagnetism and lattice thermal conductivity in 2H-VS2

Two-dimensional (2D) bipolar magnetic semiconductors (BMS) are rare materials with purely spin-polarized band edges that also host correlated electronic states, intrinsic magnetism, and tunable phonon transport. These properties make them attractive for spin field effect transistors, ambient thermoelectric energy harvesting, spin-caloritronics, and flexible thermal management, where precise control over magnetic ordering and lattice thermal conductivity is essential. Here, we investigate the strain-dependent coupling between magnetic and thermal degrees of freedom in the BMS monolayer 2H-VS 2 . We demonstrate that equi-biaxial tensile strain simultaneously modulates magnetic ordering and lattice thermal conductivity: a monotonic decrease in the Curie temperature (~50 K at 5% strain) due to weakened superexchange, paired with a ~ 22% suppression of lattice thermal conductivity. This thermal suppression originates from a four-fold increase in the Grüneisen parameter (0.26 → 0.97), which significantly enhances phonon anharmonicity and three-phonon scattering. Phonon mean-free-path analysis further reveals a saturation length of ~25 nm, providing practical guidelines for grain-size engineering. Overall, this work establishes mechanical strain as a powerful unified control parameter for coupled spin-lattice-thermal properties, offering design principles for the development of strain-engineered 2D materials in energy harvesting, thermal management, and spin-caloritronic devices operating in the near-room-temperature to cryogenic regime.

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Publication Details

Journal
Computational Materials Science
Published
2026-10-14
DOI
https://doi.org/10.1016/j.commatsci.2026.115163
Primary Topic
2D Materials and Applications
Type
article
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article

Strain-induced simultaneous modulation of ferromagnetism and lattice thermal conductivity in 2H-VS2

Sankha Mukherjee, Zimmi Singh
Computational Materials Science
2D Materials and Applications
article

Strain-induced simultaneous modulation of ferromagnetism and lattice thermal conductivity in 2H-VS2

Sankha Mukherjee, Zimmi Singh
article en

Abstract

Two-dimensional (2D) bipolar magnetic semiconductors (BMS) are rare materials with purely spin-polarized band edges that also host correlated electronic states, intrinsic magnetism, and tunable phonon transport. These properties make them attractive for spin field effect transistors, ambient thermoelectric energy harvesting, spin-caloritronics, and flexible thermal management, where precise control over magnetic ordering and lattice thermal conductivity is essential. Here, we investigate the strain-dependent coupling between magnetic and thermal degrees of freedom in the BMS monolayer 2H-VS 2 . We demonstrate that equi-biaxial tensile strain simultaneously modulates magnetic ordering and lattice thermal conductivity: a monotonic decrease in the Curie temperature (~50 K at 5% strain) due to weakened superexchange, paired with a ~ 22% suppression of lattice thermal conductivity. This thermal suppression originates from a four-fold increase in the Grüneisen parameter (0.26 → 0.97), which significantly enhances phonon anharmonicity and three-phonon scattering. Phonon mean-free-path analysis further reveals a saturation length of ~25 nm, providing practical guidelines for grain-size engineering. Overall, this work establishes mechanical strain as a powerful unified control parameter for coupled spin-lattice-thermal properties, offering design principles for the development of strain-engineered 2D materials in energy harvesting, thermal management, and spin-caloritronic devices operating in the near-room-temperature to cryogenic regime.

Computational Materials ScienceVol. 276
Indian Institute of Technology Kharagpur (IN)
Openalex Percentile: Top 28%
2D Materials and Applications
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