Enhancing phonon thermal transport in 2H-CrX<sub>2</sub> (X = S and Se) monolayers through robust bonding interactions

Tang, Shuwei; Wan, Da; Bai, Shuhua; Fu, Sun; Wang, Xinyu; Li, Xiaodong; Zhang, Jingyi

doi:10.1039/d3cp03420h

Cited by 7 publications

(6 citation statements)

References 90 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…68 and 69. The lattice thermal conductivity is undoubtedly different from other papers 44,45 because of the different pseudo-potentials and calculation software. Together, these studies indicate that the tensile biaxial strain can decrease the lattice thermal conductivity, which may benefit the application of thermoelectricity.…”

Section: Resultsmentioning

confidence: 89%

“…Our calculation results are very close to ref. 45. The sound velocity v and Debye temperature Θ decrease with the increased tensile biaxial strain, whereas the opposite change occurs in compressive strain.…”

Section: Resultsmentioning

confidence: 97%

“…Additionally, the bonds are not broken even if they are slightly deformed in the lattice constants, which is consistent with ref. 44 and 45. Furthermore, the CrTe 2 monolayer is thermodynamically stable even at 900 K (see ref.…”

Section: Resultsmentioning

confidence: 98%

See 2 more Smart Citations

Equibiaxial strain regulates the electronic structure and mechanical, piezoelectric, and thermal transport properties of the 2H-phase monolayers CrX₂ (X = S, Se, Te)

Chen,

Guo,

Yan

et al. 2024

Phys. Chem. Chem. Phys.

View full text Add to dashboard Cite

show abstract

Section: Resultsmentioning

confidence: 89%

Section: Resultsmentioning

confidence: 97%

See 1 more Smart Citation

Equibiaxial strain regulates the electronic structure and mechanical, piezoelectric, and thermal transport properties of the 2H-phase monolayers CrX₂ (X = S, Se, Te)

Chen,

Guo,

Yan

et al. 2024

Phys. Chem. Chem. Phys.

View full text Add to dashboard Cite

show abstract

“…Overall, the dominant contributors to thermal conductivity in all four materials are the acoustic phonon branches, while the contribution of the optical phonon branches is less, but gradually increases from penta-CN 2 to penta-CSb 2 . In general, 2D materials with a high thermal conductivity are mainly due to the important contribution of the ZA branch. − The contribution of the ZA branches of penta-CN 2 is much higher than that of the other three materials, which is also consistent with their thermal conductivity relations.…”

Section: Resultsmentioning

confidence: 99%

Thermal Transport in Pentagonal CX₂ (X = N, P, As, and Sb)

Wang,

Gan,

Wei

et al. 2024

Langmuir

View full text Add to dashboard Cite

Two-dimensional (2D) materials with a pentagonal structure have many unique physical properties and great potential for applications in electrical, thermal, and optical fields. In this paper, the intrinsic thermal transport properties of 2D pentagonal CX 2 (X = N, P, As, and Sb) are comparatively investigated. The results show that penta-CN 2 has a high thermal conductivity (302.7 W/mK), while penta-CP 2 , penta-CAs 2 , and penta-CSb 2 have relatively low thermal conductivities of 60.0, 36.9, and 11.8 W/mK, respectively. The main reason for the high thermal conductivity of penta-CN 2 is that the small atomic mass of the N atom is comparable to that of the C atom, resulting in a preferable pentagonal structure with stronger bonds and thus a higher phonon group velocity. The reduction in the thermal conductivity of the other three materials is mainly due to the gradually increased atomic mass from P to Sb, which reduces the phonon group velocity. In addition, the large atomic mass difference does not result in a huge enhancement of the anharmonicity or weakening of the phonon relaxation time. The present work is expected to deepen the understanding of the thermal transport of main group V 2D pentagonal carbons and pave the way for their future applications, also, providing ideas for finding potential thermal management materials.

show abstract

“…The phonon relaxation time of the BaFZnP compound upon multiple scattering mechanisms is calculated by Matthiessen’s rule − : 1 τ ph = 1 τ ph iso + 1 τ ph bou + 1 τ ph 3 ph + 1 τ ph 4 ph …”

Section: Resultsmentioning

confidence: 99%

Thermoelectric Properties of Layered BaFZnP Material in Consideration of Fourth-Order Anharmonicity and Multiple Carrier Scattering Rates: First-Principles Calculations

Yang,

Li,

et al. 2024

ACS Appl. Nano Mater.

Self Cite

View full text Add to dashboard Cite

Layered BaFZnP compound, characterized by a supercell structure with the stacking axis perpendicular to the [Ba2F2]2+ and [Zn2P2]2– layers, has garnered special attention in thermoelectric (TE) materials. In the current work, the crystal structure, thermal and electronic transport properties, and thermoelectric performance of the BaFZnP compound are explored through first-principles calculations and Boltzmann transport theory. The layered BaFZnP compound exhibits a direct band gap of 1.24 eV, featuring band degeneracy in the electronic band structure. Due to the weak interlayer interactions along the out-of-plane direction and correspondingly robust intralayer interactions along the in-plane direction, a low lattice thermal conductivity of 1.99 W/mK is achieved for the BaFZnP compound at 300 K under the consideration of a four-phonon scattering process. Meanwhile, excellent electronic transport performance is also observed in the BaFZnP compound, as demonstrated by the high Seebeck coefficient, the appropriate electrical conductivity, and the high power factor. Within the consideration of four-phonon scattering and multiple carrier scattering rates, a high thermoelectric dimensionless figure of merit (ZT) of 1.94 at 900 K is achieved for the BaFZnP compound along the in-plane direction, showcasing the great promising prospect for the p-type thermoelectric material. Our current work not only delves into the fundamental comprehension regarding the electronic and thermal transport properties of the layered BaFZnP compound but also contributes to a deeper understanding of the intrinsic four-phonon scattering and multiple carrier scattering processes in governing the excellent TE performance.

show abstract

Enhancing phonon thermal transport in 2H-CrX₂ (X = S and Se) monolayers through robust bonding interactions

Abstract: The thermal transport mechanisms of 2H-CrX2 (X = S and Se) monolayers are theoretically evaluated to provide guidance for experimental investigations on thermal management materials with a 2H phase.

Cited by 7 publications

References 90 publications

Equibiaxial strain regulates the electronic structure and mechanical, piezoelectric, and thermal transport properties of the 2H-phase monolayers CrX₂ (X = S, Se, Te)

Equibiaxial strain regulates the electronic structure and mechanical, piezoelectric, and thermal transport properties of the 2H-phase monolayers CrX₂ (X = S, Se, Te)

Thermal Transport in Pentagonal CX₂ (X = N, P, As, and Sb)

Thermoelectric Properties of Layered BaFZnP Material in Consideration of Fourth-Order Anharmonicity and Multiple Carrier Scattering Rates: First-Principles Calculations

Contact Info

Product

Resources

About

Enhancing phonon thermal transport in 2H-CrX2 (X = S and Se) monolayers through robust bonding interactions

Abstract: The thermal transport mechanisms of 2H-CrX2 (X = S and Se) monolayers are theoretically evaluated to provide guidance for experimental investigations on thermal management materials with a 2H phase.

Cited by 7 publications

References 90 publications

Equibiaxial strain regulates the electronic structure and mechanical, piezoelectric, and thermal transport properties of the 2H-phase monolayers CrX2 (X = S, Se, Te)

Equibiaxial strain regulates the electronic structure and mechanical, piezoelectric, and thermal transport properties of the 2H-phase monolayers CrX2 (X = S, Se, Te)

Thermal Transport in Pentagonal CX2 (X = N, P, As, and Sb)

Thermoelectric Properties of Layered BaFZnP Material in Consideration of Fourth-Order Anharmonicity and Multiple Carrier Scattering Rates: First-Principles Calculations

Contact Info

Product

Resources

About

Enhancing phonon thermal transport in 2H-CrX₂ (X = S and Se) monolayers through robust bonding interactions

Equibiaxial strain regulates the electronic structure and mechanical, piezoelectric, and thermal transport properties of the 2H-phase monolayers CrX₂ (X = S, Se, Te)

Equibiaxial strain regulates the electronic structure and mechanical, piezoelectric, and thermal transport properties of the 2H-phase monolayers CrX₂ (X = S, Se, Te)

Thermal Transport in Pentagonal CX₂ (X = N, P, As, and Sb)