Prediction of a high-ZT and strong anisotropic thermoelectric material: Monolayer InClSe

Huang, Shitian; Feng, Qingyi; Wang, Bi-Yi; Yang, Hongdong; Li, Bo; Xi, Xiang; Zu, Xiaotao; Deng, Hongxiang

doi:10.1016/j.physe.2021.115108

Cited by 7 publications

(13 citation statements)

References 70 publications

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“…The ZT Mac value is comparable to the previously reported 2D InClSe (2.82 at 700 K). 38 This work suggests that the Sc 2 I 2 S 2 monolayer has excellent TE performance and prediction via a high throughput calculational screening method that effectively explores potential TE materials.…”

Section: Introductionmentioning

confidence: 90%

Monolayer Sc₂I₂S₂: An Excellent n-Type Thermoelectric Material with Significant Anisotropy

Yang

et al. 2022

ACS Appl. Energy Mater.

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In recent years, FeOCl-type monolayers regarded as promising thermoelectrics (TE) have attracted a lot of attention. On the basis of first-principles calculations, this work reports excellent TE performance of two-dimensional (2D) Sc2I2S2 with strong anisotropy. At 700 K, 2D Sc2I2S2 exhibits anisotropic lattice thermal conductivities (κl) of 2.41 (x-direction) and 3.33 (y-direction) W/mK. In addition, high and anisotropic n-type PF values were also found in 2D Sc2I2S2, 20.9 (x-direction) and 0.65 (y-direction) mW m–1 K–2. The ZT value of 2.54 is found to be the largest in the x-direction based on n-type doping, which is 7 times higher than in the y-direction (0.35). The big difference in PF and κl reveals the origin of its anisotropy. Our results suggest that FeOCl-type monolayer Sc2I2S2 has excellent TE performance and exhibits strong anisotropy.

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Section: Introductionmentioning

confidence: 90%

Monolayer Sc₂I₂S₂: An Excellent n-Type Thermoelectric Material with Significant Anisotropy

Yang

et al. 2022

ACS Appl. Energy Mater.

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“…From the InClSe monolayer to the InBrSe monolayer, ZT values increase by 200, 157, and 81% at 300, 500, and 700 K respectively. 41 This high ZT value (5.12) at 700 K is much better than the maximum ZT values of other FeOCl-type monolayers, such as AlISe (3.37), TiNF (1.0), TiNCl (0.89), and TiNBr (1.17) monolayers. 39,40 Our results show that ZT values of the InBrSe monolayer are excellent in the mediumtemperature range (300−700 K).…”

Section: Figure Of Merit and Energy Conversionmentioning

confidence: 84%

“…Thermal stability is important for the practical application of TE materials. It has been found that the InClSe monolayer exhibits thermal stability as the application temperature can reach 700 K. 41 To determine the thermal stability of the InBrSe monolayer, the free energies of InBrSe monolayers at 300, 500, and 700 K are calculated by AIMD simulation, as shown in Figure 4a. It can be seen that after 1 ps, the average values of the free energy are almost unchanged.…”

Section: ■ Computational Detailsmentioning

confidence: 99%

“…The difference between the lowest two conduction band valleys of the InClSe monolayer is CB1−CBM = 0.13 eV. 41 Obviously, in the conduction band, the InBrSe monolayer has stronger valley degeneracy than the InClSe monolayer, which can result in a higher effective density of states N of the InBrSe monolayer and a higher Seebeck coefficient S. We can also find that due to the valley degeneracy of the conduction band, the Seebeck coefficients of n-type doping are much higher than that of p-type doping. We find that previous reported FeOCl-type monolayers also follow this law.…”

Section: ■ Computational Detailsmentioning

confidence: 99%

“…From eq 6, for a given carrier concentration n, the electrical conductivity σ is directly proportional to the carrier mobility μ. Because the carrier mobility of the InClSe monolayer is higher than that of the InBrSe monolayer, 41 the electrical conductivity of the InClSe monolayer is higher than that of the InBrSe monolayer at a given carrier concentration. It can also be seen from Figure 6a,b that the electrical conductivities of n-type InBrSe monolayers show strong anisotropy.…”

Section: ■ Computational Detailsmentioning

confidence: 99%

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Valley Degeneracy-Enhanced Thermoelectric Performance in In-Based FeOCl-Type Monolayers

Huang

Feng

Wang

et al. 2022

ACS Appl. Energy Mater.

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A strategy to enhance the energy conversion efficiency of thermoelectric (TE) materials is to ensure that their band structure has as many energy valleys with high degeneracy as possible. In this work, this strategy is tested in the systems of In-based FeOCl-type monolayers. The TE performance of the InBrSe monolayer with an FeOCl-type structure is fully studied. Detailed calculations show that a higher valley degeneracy can lead to a larger Seebeck coefficient. An ultra-high power factor (PF) of 56.22 mW m–1 K–2 along the x-axis for the n-type doped InBrSe monolayer is found, which is higher than the maximum PF value of previously reported FeOCl-type materials. Such an excellent PF originates from the high energy valley degeneracy of the conduction band and the high connectivity of electronic conduction channels along the x-axis, which simultaneously enhance the Seebeck coefficient and the electrical conductivity. Meanwhile, the InBrSe monolayer has a short phonon lifetime and strong phonon anharmonicity, resulting in low phonon thermal conductivity. Combining the ultra-high PF and low phonon thermal conductivity, the ZT values of the InBrSe monolayer are 2.34, 3.85, and 5.12 at 300, 500, and 700 K, respectively. When the temperature of the cold end is 300 K and that of the hot end is 700 K, the maximum energy conversion efficiency of the InBrSe monolayer can reach 26.1%, which is comparable to that of the traditional heat engine. This study demonstrates that the InBrSe monolayer is a promising medium-temperature TE material and confirms that increasing valley degeneracy is a valuable way to improve the TE performance of 2D materials.

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Monolayer RuTe2: A promising thermal management material

Feng,

Huang,

Zhang

et al. 2023

Materials Today Communications

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Prediction of a high-ZT and strong anisotropic thermoelectric material: Monolayer InClSe

Cited by 7 publications

References 70 publications

Monolayer Sc₂I₂S₂: An Excellent n-Type Thermoelectric Material with Significant Anisotropy

Monolayer Sc₂I₂S₂: An Excellent n-Type Thermoelectric Material with Significant Anisotropy

Valley Degeneracy-Enhanced Thermoelectric Performance in In-Based FeOCl-Type Monolayers

Monolayer RuTe2: A promising thermal management material

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Prediction of a high-ZT and strong anisotropic thermoelectric material: Monolayer InClSe

Cited by 7 publications

References 70 publications

Monolayer Sc2I2S2: An Excellent n-Type Thermoelectric Material with Significant Anisotropy

Monolayer Sc2I2S2: An Excellent n-Type Thermoelectric Material with Significant Anisotropy

Valley Degeneracy-Enhanced Thermoelectric Performance in In-Based FeOCl-Type Monolayers

Monolayer RuTe2: A promising thermal management material

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Monolayer Sc₂I₂S₂: An Excellent n-Type Thermoelectric Material with Significant Anisotropy

Monolayer Sc₂I₂S₂: An Excellent n-Type Thermoelectric Material with Significant Anisotropy