First-principles study on the electrical resistivity in zirconium dichalcogenides with multi-valley bands: mode-resolved analysis of electron-phonon scattering

Abstract

Based on the first-principles calculations, we study the electron-phonon scattering effect on the resistivity in the zirconium dichalcogenides, ${\text{Zr}}_{}{\text{S}}_2$ and ${\text{Zr}}_{}{\text{Se}}_2$, whose electronic band structures possess multiple valleys at conduction band minimum. The computed resistivity exhibits non-linear temperature dependence, especially for ${\text{Zr}}_{}{\text{S}}_2$, which is also experimentally observed on some TMDCs such as ${\text{Ti}}_{}{\text{S}}_2$ and ${\text{Zr}}_{}{\text{Se}}_2$. By performing the decomposition of the contributions of scattering processes, we find that the intra-valley scattering by acoustic phonons mainly contributes to the resistivity around 50 K. Moreover, the contribution of the intra-valley scattering by optical phonons becomes dominant even above 80 K, which is a sufficiently low temperature compared with their frequencies. By contrast, the effect of the inter-valley scattering is found to be not significant. Our study identifies the characteristic scattering channels in the resistivity of the zirconium dichalcogenides, which provides critical knowledge to microscopically understand electron transport in systems with multi-valley band structure.

14 pages, 10 figures

References in corpus (18)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Restoring the density-gradient expansion for exchange in solids and surfaces
• Generalized gradient approximation for solids and their surfaces
• Advanced capabilities for materials modelling with Quantum ESPRESSO
• Valley polarization in MoS2 monolayers by optical pumping
• Quantum ESPRESSO toward the exascale
• The Valley Hall Effect in MoS2 Transistors
• Valley filter and valley valve in graphene
• Valley Dependent Optoelectronics from Inversion Symmetry Breaking
• Type-II Dirac fermions in the PtSe${}_2$ class of transition metal dichalcogenides
• Ab initio Electron Mobility and Polar Phonon Scattering in GaAs
• Discovery of a new type of topological Weyl fermion semimetal state in Mo${}_x$W${}_{1-x}$Te${}_2$
• Temperature Dependent Valley Relaxation Dynamics in Single Layer WS2 Measured Using Ultrafast Spectroscopy
• Unconventional superconductivity in bilayer transition metal dichalcogenides
• Exchange-Correlation Hole of a Generalized Gradient Approximation for Solids and Surfaces
• Strain-induced electronic phase transition and strong enhancement of thermopower of TiS2
• Enhancing charge-density-wave order in 1T-TiSe2 nanosheet by encapsulation with hexagonal Boron Nitride
• A study of electron and thermal transport in layered Titanium disulphide single crystals