Anisotropic Thermal Conductivity in Few-Layer and Bulk Titanium Trisulphide from First Principles

Area of Science:

• Condensed Matter Physics
• Materials Science
• Solid State Physics

Background:

• Titanium trisulphide (TiS 3) is a layered material with potential applications in electronics.
• Understanding its thermal properties is crucial for device performance and heat dissipation.
• Anisotropy in thermal conductivity is a key characteristic of layered materials.

Purpose of the Study:

• To investigate the thermal conductivity of monolayer, bilayer, and bulk TiS 3.
• To understand the influence of layer number on thermal transport.
• To identify critical factors for accurate simulation of thermal properties.

Main Methods:

• Utilizing an iterative solution of the Boltzmann transport equation.
• Employing *ab-initio* force constants for accurate calculations.
• Analyzing phonon dispersion and its impact on thermal conductivity.

Main Results:

• Demonstrated anisotropic thermal conductivity in TiS 3 layers.
• Observed significant dependence of thermal conductivity on layer thickness.
• Identified the importance of enforcing fundamental symmetries in calculations.

Conclusions:

• The thermal conductivity of TiS 3 is layer-dependent and anisotropic.
• Accurate modeling requires careful consideration of phonon behavior, particularly near the Brillouin zone center.
• Enforcing fundamental symmetries is essential for precise prediction of thermal transport properties.