Thermoelectric properties of orthorhombic group IV-VI monolayers from the first-principles calculations

Abstract

Two-dimensional (2D) materials may have potential applications in thermoelectric devices. In this work, we systematically investigate the thermoelectric properties of orthorhombic group IV-VI monolayers $\mathrm{AB}$ (A=Ge and Sn; B=S and Se) by the first-principles calculations and semiclassical Boltzmann transport theory. The spin-orbit coupling (SOC) is included to investigate their electronic transport, which produces observable effects on power factor, especially for n-type doping. According to calculated $ZT$, the four monolayers exhibit diverse anisotropic thermoelectric properties, although they have similar hinge-like crystal structure. The GeS along zigzag and armchair directions shows the strongest anisotropy, while SnS and SnSe show mostly isotropic efficiency of thermoelectric conversion, which can be understood by the strength of anisotropy of their respective power factor, electronic and lattice thermal conductivities. Calculated results show that $ZT$ for different carriers of n- and p-type has little difference for GeS, SnS and SnSe. It is found that GeSe, SnS and SnSe show better thermoelectric performance compared to GeS in n-type doping, and SnS and SnSe exhibit higher efficiency of thermoelectric conversion in p-type doping. Compared to a lot of 2D materials, orthorhombic group IV-VI monolayers $\mathrm{AB}$ (A=Ge and Sn; B=S and Se) may possess better thermoelectric performance due to higher power factor and lower thermal conductivity. Our work would be beneficial to further experimental study.

arXiv comment7 pages, 5 figures

References in corpus (13)

• BoltzTraP. A code for calculating band-structure dependent quantities
• Enhanced Thermoelectric Efficiency via Orthogonal Electrical and Thermal Conductances in Phosphorene
• Giant Piezoelectricity in Monolayer Group IV Monochalcogenides: SnSe, SnS, GeSe and GeS
• Phosphorene analogues: isoelectronic two-dimensional group-IV monochalcogenides with orthorhombic structure
• Diverse anisotropy of phonon transport in two-dimensional IV-VI compounds: A comparative study
• Large Thermoelectricity via Variable Range Hopping in Chemical Vapor Deposition Grown Single-layer MoS2
• A Revisit to High Thermoelectric Performance of Single-layer MoS2
• Thermoelectric properties of atomic-thin silicene and germanene nano-structures
• Tinselenidene: a Two-dimensional Auxetic Material with Ultralow Lattice Thermal Conductivity and Ultrahigh Hole Mobility
• How to Characterize Thermal Transport Capability of 2D Materials Fairly? - Sheet Thermal Conductance and the Choice of Thickness
• Importance of relativistic effects in electronic structure and thermopower calculations for Mg2Si, Mg2Ge and Mg2Sn
• Spin-orbital coupling effect on power factor in semiconducting transition-metal dichalcogenide monolayers
• Importance of spin-orbit coupling in power factor calculations for half-Heusler ANiB (A=Ti, Hf, Sc, Y; B=Sn, Sb, Bi)

Cited by in corpus (12)

• Large bulk photovoltaic effect and spontaneous polarization of single-layer monochalcogenides
• Pd${}_2$Se${}_3$ Monolayer: A Promising Two Dimensional Thermoelectric Material with Ultralow Lattice Thermal Conductivity and High Power Factor
• Tuning the ferro- to para-electric transition temperature and dipole orientation of group-IV monochalcogenide monolayers
• Biaxial strain tuned electronic structures and power factor in Janus Transition Metal Dichalchogenide monolayers
• Band structure of a IV-VI black phosphorus analogue, the thermoelectric SnSe
• Potential 2D thermoelectric materials ATeI (A=Sb and Bi) monolayers from a first-principles study
• Ferroelectricity and piezoelectricity in monolayers and nanoplatelets of SnS
• Strain tunable pudding-mold-type band structure and thermoelectric properties of SnP${}_3$ monolayer
• Group-IV monochalcogenide monolayers: two-dimensional ferroelectrics with weak intra-layer bonds and a phosphorene-like monolayer dissociation energy
• Simple linear response model for predicting energy band alignment of two-dimensional vertical heterostructure
• Optical properties of orthorhombic germanium sulfide: Unveiling the Anisotropic Nature of Wannier Exciton
• Strain-controlled thermoelectric properties of phosphorene hetero-bilayers