Improved thermoelectric properties of WS2–WSe2 phononic crystals: insights from first-principles calculations

Han, Di; Yang, Xiaoheng; Du, Mingliang; Xin, Gongming; Zhang, Jingchao; Wang, Xinyu; Cheng, Lin

doi:10.1039/d0nr09169c

Cited by 32 publications

(23 citation statements)

References 85 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Thermal properties of BeN 4 and MgN 4 monolayers can be studied by utilizing the ShengBTE package, which is widely used in the investigation of thermal properties of 2D materials (As 2 Te 3 , WS 2 , WSe 2 , and AlP 3 ). − After solving iteratively the Boltzmann transport equation (BTE), the lattice thermal conductivity can be expressed by the following formula: where λ means phonon branch, α represents the Cartesian direction ( x , y , and z ), C λ is the phonon heat capacity, v λα and τ λα are the phonon group velocity and phonon lifetime, respectively. The phonon heat capacity C λ can be given by: where N is the total number of q points in a discretization of Brillouin zone, V means the system volume, ω λ represents the phonon angular frequency, and T is the temperature.…”

Section: Methodsmentioning

confidence: 99%

Thermal Properties of 2D Dirac Materials MN₄ (M = Be and Mg): A First-Principles Study

Wang

Han

2022

ACS Omega

Self Cite

View full text Add to dashboard Cite

Recently, a novel two-dimensional (2D) Dirac material BeN 4 monolayer has been fabricated experimentally through high-pressure synthesis. In this work, we investigate the thermal properties of a new class of 2D materials with a chemical formula of MN 4 (M = Be and Mg) using first-principles calculations. First, the cohesive energy and phonon dispersion curve confirm the dynamical stability of BeN 4 and MgN 4 monolayers. Besides, BeN 4 and MgN 4 monolayers have the anisotropic lattice thermal conductivities of 842.75 (615.97) W m –1 K –1 and 52.66 (21.76) W m –1 K –1 along the armchair (zigzag) direction, respectively. The main contribution of the lattice thermal conductivities of BeN 4 and MgN 4 monolayers are from the low frequency phonon branches. Moreover, the average phonon heat capacity, phonon group velocity, and phonon lifetime of BeN 4 monolayer are 3.54 × 10 5 J K –1 m –3 , 3.61 km s –1 , and 13.64 ps, which are larger than those of MgN 4 monolayer (3.42 × 10 5 J K –1 m –3 , 3.27 km s –1 , and 1.70 ps), indicating the larger lattice thermal conductivities of BeN 4 monolayer. Furthermore, the mode weighted accumulative Grüneisen parameters (MWGPs) of BeN 4 and MgN 4 monolayers are 2.84 and 5.62, which proves that MgN 4 monolayer has stronger phonon scattering. This investigation will enhance an understanding of thermal properties of MN 4 monolayers and drive the applications of MN 4 monolayers in nanoelectronic devices.

show abstract

Section: Methodsmentioning

confidence: 99%

Thermal Properties of 2D Dirac Materials MN₄ (M = Be and Mg): A First-Principles Study

Wang

Han

2022

ACS Omega

Self Cite

View full text Add to dashboard Cite

show abstract

“…Finally, the trend graph of lattice thermal conductivity with temperature is obtained (Figure b). Moreover, the κ l of monolayer HfS 2 is 5.01 W m –1 K –1 at 300 K. This is indeed lower than the 8.77 W m –1 K –1 reported in a previous report in the literature for bulk HfS 2 , but the results obtained are higher than the κ l of monolayer HfS 2 , 2.836 W m –1 K –1 , as reported by Bera et al and 0.71 W m –1 K –1 as reported by Özbal et al , It is worth pointing out that monolayer HfS 2 has a much smaller κ l compared with MoS 2 and WS 2 monolayers. − …”

Section: Resultsmentioning

confidence: 39%

Improved Thermoelectric Performance of Monolayer HfS₂ by Strain Engineering

et al. 2021

View full text Add to dashboard Cite

Strain engineering can effectively improve the energy band degeneracy of two-dimensional transition metal dichalcogenides so that they exhibit good thermoelectric properties under strain. In this work, we have studied the phonon, electronic, thermal, and thermoelectric properties of 1T-phase monolayer HfS2 with biaxial strain based on first-principles calculations combined with Boltzmann equations. At 0% strain, the results show that the lattice thermal conductivity of monolayer HfS2 is 5.01 W m–1 K–1 and the electronic thermal conductivities of n-type and p-type doped monolayer HfS2 are 2.94 and 0.39 W m–1 K–1, respectively, when the doping concentration is around 5 × 1012 cm–2. The power factors of the n-type and p-type doped monolayer HfS2 are different, 29.4 and 1.6 mW mK–2, respectively. Finally, the maximum ZT value of the n-type monolayer HfS2 is 1.09, which is higher than 0.09 of the p-type monolayer HfS2. Under biaxial strain, for n-type HfS2, the lattice thermal conductivity, the electronic thermal conductivity, and the power factor are 1.55 W m–1 K–1, 1.44 W m–1 K–1, and 22.9 mW mK–2 at 6% strain, respectively. Based on the above factor, the ZT value reaches its maximum of 2.29 at 6% strain. For p-type HfS2, the lattice thermal conductivity and the electronic thermal conductivity are 1.12 and 1.53 W m–1 K–1 at 7% strain, respectively. Moreover, the power factor is greatly improved to 29.5 mW mK–2. Finally, the maximum ZT value of the p-type monolayer HfS2 is 3.35 at 7% strain. It is obvious that strain can greatly improve the thermoelectric performance of monolayer HfS2, especially for p-type HfS2. We hope that the research results can provide data references for future experimental exploration.

show abstract

“…The electron engineering aims in the modulation of power factor and Seebeck coefficient under the optimum carrier concentration. Such as strain engineering [13][14][15][16][17][18], doping defects [19][20][21], molecular junction [4,[22][23][24], superlattices [25][26][27] and heterostructure [28,29].…”

Section: Introductionmentioning

confidence: 99%

High Thermoelectric Performance of a Novel Monolayer γ-PbSnX2(X=S, Se, Te): Predicted by First-Principles

Ding¹,

Duan²,

Luo³

et al. 2023

Preprint

View full text Add to dashboard Cite

Two-dimensional (2D) of transition metal dichalcogenides (TMDCs) are potential candidates for thermoelectric (TE) applications due to their unique structural properties. In this paper, we constructed an 2D monolayer TMDCs semiconductor γ-PbSn2(X=S, Se, Te) and first-principles calculations and Boltzmann transport theory are used to study the thermoelectric performance. We found that γ-PbSnX2 had an ultra-high carrier mobility up to 4.04×103 cm2V−1s−1 leading to a metal-like electrical conductivity. Meanwhile, γ-PbSnX2 both have high Seebeck coefficients, resulting in high power-factors, and also shows intrinsic low lattice thermal conductivity of 6-8 W/mK at room temperature. The lower lattice thermal conductivity and high power-factors resulted in excellent thermoelectric performance. The high ZT values of γ-PbSnS2 and γ-PbSnSe2 were as high as 2.65 and 2.96 at 900 K, respectively. The result suggests that the monolayer γ-PbSnX2 are better candidates for excellent thermoelectric performance.

show abstract

Improved thermoelectric properties of WS₂–WSe₂ phononic crystals: insights from first-principles calculations

Abstract: Recently, two-dimensional transition metal dichalcogenide (TMDC) monolayers have stirred much attention owing to their excellent physical properties. In the present study, we systematically investigate the thermoelectric properties of different WS2-WSe2...

Cited by 32 publications

References 85 publications

Thermal Properties of 2D Dirac Materials MN₄ (M = Be and Mg): A First-Principles Study

Thermal Properties of 2D Dirac Materials MN₄ (M = Be and Mg): A First-Principles Study

Improved Thermoelectric Performance of Monolayer HfS₂ by Strain Engineering

<span aria-describedby="tippy-17">High Thermoelectric Performance of a Novel Monolayer γ-PbSnX2(X=S, Se, Te): Predicted by First-Principles

Contact Info

Product

Resources

About

Improved thermoelectric properties of WS2–WSe2 phononic crystals: insights from first-principles calculations

Abstract: Recently, two-dimensional transition metal dichalcogenide (TMDC) monolayers have stirred much attention owing to their excellent physical properties. In the present study, we systematically investigate the thermoelectric properties of different WS2-WSe2...

Cited by 32 publications

References 85 publications

Thermal Properties of 2D Dirac Materials MN4 (M = Be and Mg): A First-Principles Study

Thermal Properties of 2D Dirac Materials MN4 (M = Be and Mg): A First-Principles Study

Improved Thermoelectric Performance of Monolayer HfS2 by Strain Engineering

<span aria-describedby="tippy-17">High Thermoelectric Performance of a Novel Monolayer γ-PbSnX2(X=S, Se, Te): Predicted by First-Principles

Contact Info

Product

Resources

About

Improved thermoelectric properties of WS₂–WSe₂ phononic crystals: insights from first-principles calculations

Thermal Properties of 2D Dirac Materials MN₄ (M = Be and Mg): A First-Principles Study

Thermal Properties of 2D Dirac Materials MN₄ (M = Be and Mg): A First-Principles Study

Improved Thermoelectric Performance of Monolayer HfS₂ by Strain Engineering