First-principles investigation of low-dimension MSe2 (M = Ti, Hf, Zr) configurations as promising thermoelectric materials

  title={First-principles investigation of low-dimension MSe2 (M = Ti, Hf, Zr) configurations as promising thermoelectric materials},
  author={Jonathan Tseng and Xuan Luo},
  journal={Journal of Physics and Chemistry of Solids},
2 Citations

The first-principles and BTE investigation of phonon transport in 1T-TiSe2.

This study provides κl related to the temperature, frequency, and MFP, and deeply discusses the phonon transport in TiSe2, which has great significance to further adjust the thermal conductivity to develop highly efficient thermoelectric materials and promote the application of devices based onTiSe2.

High Thermoelectric Performance of Janus Monolayer and Bilayer HfSSe

For 2D transition metal dichalcogenides (TMDs), the layer thickness has a greater impact on its thermoelectric properties. Herein, the thermoelectric properties of Janus monolayer and bilayer HfSSe



Thermoelectric properties of monolayer MSe2 (M = Zr, Hf): low lattice thermal conductivity and a promising figure of merit

This work performs a systematic study on the thermoelectric properties of monolayer ZrSe2 and HfSe2 using first-principles calculations combined with Boltzmann transport equations and finds that the figure of merits can be better optimized in n-type than in p-type.

Bilayer MSe2 (M = Zr, Hf) as promising two-dimensional thermoelectric materials: a first-principles study

Motivated by the experimental synthesis of two-dimensional MSe2 (M = Zr, Hf) thin films, we set out to investigate the electronic, thermal, and thermoelectric transport properties of 1T-phase MSe2 (M

Strain-induced enhancement in the thermoelectric performance of a ZrS2 monolayer

The increase of a thermoelectric material's figure of merit (ZT value) is limited by the interplay of the transport coefficients. Here we report the greatly enhanced thermoelectric performance of a

Strain-induced thermoelectric performance enhancement of monolayer ZrSe2

Monolayer ZrSe2 was previously predicted to be one kind of excellent thermoelectric material due to its low lattice thermal conductivity. Motivated by the recent proposal of enhancing thermoelectric

Theoretical investigation of electronic structure and thermoelectric properties of MX2 (M=Zr, Hf; X=S, Se) van der Waals heterostructures

High-performance bulk thermoelectrics with all-scale hierarchical architectures

It is shown that heat-carrying phonons with long mean free paths can be scattered by controlling and fine-tuning the mesoscale architecture of nanostructured thermoelectric materials, and an increase in ZT beyond the threshold of 2 highlights the role of, and need for, multiscale hierarchical architecture in controlling phonon scattering in bulk thermoeLECTrics.

Giant thermoelectric Seebeck coefficient of a two-dimensional electron gas in SrTiO3.

The present approach using a 2DEG provides a new route to realize practical thermoelectric materials without the use of toxic heavy elements and enhances the Seebeck coefficient without reducing the electrical conductivity.

Rationally Designing High-Performance Bulk Thermoelectric Materials.

This review describes the recent advances in designing high-performance bulk thermoelectric materials and highlights the decoupling of the electron and phonon transport through coherent interface, matrix/precipitate electronic bands alignment, and compositionally alloyed nanostructures.

Enhanced thermoelectric properties of selenium-deficient layered TiSe(2-x): a charge-density-wave material.

It is demonstrated that, with increasing hot-pressing temperature, the density of TiSe2 increases and becomes nonstoichiometric owing to the loss of selenium.

Biaxial strain tuned thermoelectric properties in monolayer PtSe2

Strain engineering is a very effective method to tune the electronic, optical, topological and thermoelectric properties of materials. In this work, we systematically study the biaxial strain