Enhanced thermopower in two-dimensional ruthenium dichalcogenides $Ru{X}_2$ (X = S, Se): a first-principles study

Abstract

Transition metal dichalcogenides (TMDs) have garnered attention for their potential in thermoelectric applications due to their unique electronic properties and tunable bandgaps. In this study, we systematically explore the electronic and thermoelectric properties of $T^{\prime }-Ru{X}_2$ (X = S, Se) using first-principles calculations and semi-classical Boltzmann transport equations. Our findings confirm that $T^{\prime }-Ru{X}_2$ is energetically and mechanically stable, with high thermopower values such that $T^{\prime }-Ru{S}_2$ exhibits a Seebeck coefficient of $2685\mu V/K$ for hole doping and $2585\mu V/K$ for electron doping, while $T^{\prime }-RuS{e}_2$ shows values of $1515\mu V/K$ and $1533\mu V/K$ for hole and electron doping, respectively. Both materials exhibit reasonable power factors and $ZT$ values, with p-type $T^{\prime }-Ru{S}_2$ and $T^{\prime }-RuS{e}_2$ achieving maximum ZT values of 0.85 and 0.87, respectively, at 1200~K along the y-direction. These results highlight $T^{\prime }$-$Ru{S}_2$ and $T^{\prime }$-$RuS{e}_2$ as promising candidates for high-temperature TMD-based thermoelectric devices.

References in corpus (21)

• Electric Field Effect in Atomically Thin Carbon Films
• Black phosphorus field-effect transistors
• BoltzTraP. A code for calculating band-structure dependent quantities
• Necessary and Sufficient Elastic Stability Conditions in Various Crystal Systems
• High-mobility transport anisotropy and linear dichroism in few-layer black phosphorus
• Distribution of phonon lifetime in Brillouin zone
• Ab-Initio Simulations of Deformation Potentials and Electron Mobility in Chemically Modified Graphene and two-dimensional hexagonal Boron-Nitride
• High Thermoelectric Powerfactor in Single and Few-Layer MoS${}_2$
• Carbon Phosphide Monolayer with Superior Carrier Mobility
• First-principles investigation of graphene/MoS2 bilayer heterostructures using Tkatchenko-Scheffler van der Waals method
• On the Lorenz number of multi-band materials
• Mobility of 2D materials from first principles in an accurate and automated framework
• Impact of non-parabolic electronic band structure on the optical and transport properties of photovoltaic materials
• Lattice thermal conductivities of two SiO${}_2$ polymorphs by first-principles calculation and phonon Boltzmann transport equation
• Review on thermoelectric properties of transition metal dichalcogenides
• Phonon-drag effect in FeGa3
• Thermal conductivity of amorphous and crystalline GeTe thin film at high temperature: Experimental and theoretical study
• Correlating Structural, Electronic, and Magnetic Properties of Epitaxial VSe2 Thin Films
• Theoretical insights on structural, electronic and thermoelectric properties of inorganic biphenylene: non-benzenoid Boron nitride
• Charge and Spin Thermoelectric Transport in Benzene-Based Molecular Nano-Junctions: A Quantum Many-Body Study
• Thermoelectric performance of quantum dots embedded in an Aharonov-Bohm ring: a Pauli master equation approach

Cited by in corpus (1)

• Electrochemical Performance of Gold Monolayers for Lithium-Ion Batteries: A First Principles Study