Dimensional Confinement Driven Scattering Inversion in NaCrTe$_2$

Abstract

Dimensionality reduction provides a powerful route to tune the electronic and magnetic properties of van der Waals materials, yet its influence on electronic transport remains complex due to competing effects from quantum confinement and modified scattering mechanisms. Here, we investigate this interplay in an antiferromagnetic semiconductor $\text{NaCrTe}_2$ using first-principles calculations combined with the Boltzmann transport equation beyond the constant relaxation time approximation. Our results show that the monolayer limit induces a coupled magnetostructural reconstruction, reducing the band gap from $0.44$ eV (bulk) to $0.15$ eV (monolayer) and significantly enhancing the static dielectric constant. This evolution triggers a fundamental scattering inversion: whereas bulk transport is limited by polar optical phonon (POP) scattering, the monolayer becomes dominated by acoustic deformation potential (ADP) scattering. We show that this crossover originates from the simultaneous suppression of the Fröhlich interaction through enhanced dielectric screening and the amplification of acoustic scattering due to pronounced lattice softening. These results clarify how the interplay between dielectric screening, lattice stiffness, and band topology governs transport in low-dimensional magnetic semiconductors, providing a framework to optimize their electronic performance.