Two-dimensional Al2I2Se2: A promising anisotropic thermoelectric material

Qi, Hangbo; Sun, Zhehao; Wang, Ning; Zhang, Hongbin; Chen, Shen

doi:10.1016/j.jallcom.2021.160191

Cited by 47 publications

(51 citation statements)

References 75 publications

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“…For example, the Seebeck coefficient of 696 μV K −1 for the p-type system is larger than that of 620 μV K −1 for the n-type system along the x-axis at 500 K with a carrier concentration of 1 × 10 11 cm −2 . The |S| is comparable with that of another FeOCl-type monolayer, Al 2 I 2 Se 2 , which was reported as a promising TE material (Qi et al, 2021). In addition, the comparison of calculated thermoelectric parameters at 300 K between GeS 2 and Al 2 I 2 Se 2 monolayers has been made in Table 1.…”

Section: Electronic Transport Propertiessupporting

confidence: 71%

The Verification of Thermoelectric Performance Obtained by High-Throughput Calculations: The Case of GeS2 Monolayer From First-Principles Calculations

et al. 2021

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Electronic fitness function (EFF, achieved by the electrical transport properties) as a new quantity to estimate thermoelectric (TE) performance of semiconductor crystals is usually used for screening novel TE materials. In recent years, because of the high EFF values, an increasing number of two-dimensional materials have been predicted to have the potential for TE applications via high-throughput calculations. Among them, the GeS2 monolayer has many interesting physical properties and is being used for industrial applications. Hence, in this work, we systematically investigated the TE performance, including both electronic and thermal transport properties, of the GeS2 monolayer with first-principles calculations. The results show that the structure of the GeS2 monolayer at 700 K is thermally unstable, so we study its TE performance only at 300 and 500 K. As compared with other typical TE monolayers, the GeS2 monolayer exhibits excellent electronic transport properties but a relatively high lattice thermal conductivity of 5.71 W m−1 K−1 at 500 K, and thus an unsatisfactory ZT value of 0.23. Such a low ZT value indicates that it is necessary to consider not only the electron transport properties but also the thermal transport properties to screen the thermoelectric materials with excellent performance through high-throughput calculations.

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Section: Electronic Transport Propertiessupporting

confidence: 71%

The Verification of Thermoelectric Performance Obtained by High-Throughput Calculations: The Case of GeS2 Monolayer From First-Principles Calculations

et al. 2021

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“…At high temperatures such as 700 K, the thermal conductivity of HfCl 2 results in 6.37 and 4.20 W/mK in the x - and y -directions, respectively. The thermal conductivity of Hf 2 Cl 4 is higher than the reported Se compound − but lower than the common semiconductor materials . We further the analysis of the phonon scale; Figure b shows that the contribution degree of the thermal conductivity under different frequencies has the most significant contribution to the thermal conductivity.…”

Section: Resultsmentioning

confidence: 85%

First-Principles Investigation on the Significant Anisotropic Thermoelectric Transport Performance of a Hf₂Cl₄ Monolayer

Yang

Sun

et al. 2021

J. Phys. Chem. C

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Recently, a series of novel thermoelectric (TE) materials have been rapidly screened out through high-throughput calculation; meanwhile, although this method improves the screening speed, it also reduces the accuracy of estimation. Therefore, further accurate analysis of the newly reported materials' electrical and thermal transport properties should be conducted to understand their microscopic transport mechanism. In this work, we investigate the TE transport properties of monolayer Hf 2 Cl 4 in which it has been figured out that there exists a high electronic fitness function (EFF) value for TE applications based on the first-principles approach by using density functional theory and the semiclassical Boltzmann transport equation. The TE parameters of monolayer Hf 2 Cl 4 , including thermal conductivity, Seebeck coefficient, electrical conductivity, and so on, are calculated to evaluate its figure of merit ZT at temperatures of 300, 500, and 700 K. It is found that these TE parameters are highly anisotropic between x-and y-directions, which is the critical factor for its excellent TE performance. The optimal figure of merit of 3.2 is achieved along the x-direction for hole doping at 700 K. Our study reveals that monolayer Hf 2 Cl 4 could be a suitable candidate for TE materials, and high-throughput calculation screening is effective for enhancing TE performance.

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“…For instance, in 2020, Sarikurt et al used high-throughput calculations to screen out the Al 2 I 2 S 2 monolayer and predicted that it has potential to possess high TE performance . In addition, another isostructural layered compound, Al 2 I 2 Se 2 , has been demonstrated as an excellent TE material because of its highly anisotropic TE parameters and ultralow lattice thermal conductivity . Such a two-dimensional material includes a combination of selected elements from Groups III, VI, and VII.…”

Section: Introductionmentioning

confidence: 99%

High Thermoelectric Performance of Al₂X₂Se₂ (X = Cl, Br, I) Monolayers with Strong Anisotropy in Lattice Thermal Conductivity

Sun

Chen

et al. 2022

ACS Appl. Energy Mater.

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Recently, a class of thermoelectric (TE) materials with a FeOCl-type layered structure have been reported, such as GaOI, InOI, and TaCX (X = Cl, Br, I). These reports simulated further research on screening excellent TE monolayers with FeOCl-type structures. In this work, we carry out a comprehensive study on exploring the thermoelectric properties of Al2X2Se2 (X = Cl, Br, I) monolayers. The heat transport properties of the three monolayers are calculated and compared. Specifically, the thermal conductivities of 7.94 (16.98) W m–1 K–1 and 5.01 (16.15) W m–1 K–1 for the Al2Cl2Se2 and Al2Br2Se2 monolayers in the x direction (y direction) are obtained, respectively, which are more than that (0.29 (0.70) W m–1 K–1) for the Al2I2Se2 monolayer. The significant difference in the lattice thermal conductivity κl of Al2X2Se2 monolayers is attributed to their different phonon anharmonicity. It is also noted that strong anisotropy exists in the κl between the x and y directions. Additionally, the electronic transport parameters (the Seebeck coefficient and electrical conductivity) are figured out. Thus, the optimal ZT values of Al2X2Se2 monolayers from 200 to 700 K are obtained. It is found that the highest ZT value of the Al2I2Se2 monolayer (3.24) in the x direction is almost two times as higher as that (1.78) in the y direction at 700 K. The maximum ZT values of the Al2Cl2Se2 (0.59) and Al2Br2Se2 (0.95) monolayers in the y direction are higher than those of the Al2Cl2Se2 (0.34) and Al2Br2Se2 (0.77) monolayers in the x direction at 700 K, respectively, which are smaller than that of the Al2I2Se2 monolayer along with whether the x-axis (3.37) or the y-axis (1.75). This work reveals that the three monolayers exhibit anisotropies in the κl and ZT. The Al2I2Se2 monolayer has better TE performance than the Al2Cl2Se2 and Al2Br2Se2 monolayers.

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Two-dimensional Al2I2Se2: A promising anisotropic thermoelectric material

Cited by 47 publications

References 75 publications

The Verification of Thermoelectric Performance Obtained by High-Throughput Calculations: The Case of GeS2 Monolayer From First-Principles Calculations

The Verification of Thermoelectric Performance Obtained by High-Throughput Calculations: The Case of GeS2 Monolayer From First-Principles Calculations

First-Principles Investigation on the Significant Anisotropic Thermoelectric Transport Performance of a Hf₂Cl₄ Monolayer

High Thermoelectric Performance of Al₂X₂Se₂ (X = Cl, Br, I) Monolayers with Strong Anisotropy in Lattice Thermal Conductivity

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Two-dimensional Al2I2Se2: A promising anisotropic thermoelectric material

Cited by 47 publications

References 75 publications

The Verification of Thermoelectric Performance Obtained by High-Throughput Calculations: The Case of GeS2 Monolayer From First-Principles Calculations

The Verification of Thermoelectric Performance Obtained by High-Throughput Calculations: The Case of GeS2 Monolayer From First-Principles Calculations

First-Principles Investigation on the Significant Anisotropic Thermoelectric Transport Performance of a Hf2Cl4 Monolayer

High Thermoelectric Performance of Al2X2Se2 (X = Cl, Br, I) Monolayers with Strong Anisotropy in Lattice Thermal Conductivity

Contact Info

Product

Resources

About

First-Principles Investigation on the Significant Anisotropic Thermoelectric Transport Performance of a Hf₂Cl₄ Monolayer

High Thermoelectric Performance of Al₂X₂Se₂ (X = Cl, Br, I) Monolayers with Strong Anisotropy in Lattice Thermal Conductivity