Anisotropic thermal and electrical transport properties induced high thermoelectric performance in an Ir2Cl2O2 monolayer

Fan, Qiang; Yang, Jianhui; Qi, Hangbo; Yu, Linfeng; Sun, Zhehao; Chen, Shen; Wang, Ning

doi:10.1039/d1cp04971b

Cited by 19 publications

(24 citation statements)

References 57 publications

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“…It is also informative to notice that strong phonon anharmonicity usually allows for short phonon relaxation time. The calculated phonon relaxation time of 0∼50 ps (see Figure e) for Ge 2 Sb 2 Se 4 Te was comparable with Ir 2 Cl 2 O 2 and GeSe monolayers both with a relaxation time of <10 2 ps, , corresponding to the reported κ l value of 1.73 W/mK along the x -axis and 3.58 W/mK at 300 K, respectively. Apart from the phonon anharmonicity, the three-phonon scattering phase space ( P3 ) is another key factor that determines the phonon relaxation time.…”

Section: Resultssupporting

confidence: 63%

“…Thermal conductivity arouse from solving the Boltzmann transport equation using an iterative procedure as implemented in the ShengBTE package. The above calculation strategies were already adopted by worldwide research groups to assess the thermal and electrical transport properties of a variety of layered materials, thus ensuring their physical reality. − A powerful code VASPKIT was employed to obtain the elastic constants, successfully used in many systems. Since there were few differences in the results calculated by DFT and DFT-D3 as discussed in Supplementary Information 1, the vdW correction was not considered here.…”

Section: Computational Detailsmentioning

confidence: 99%

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Systematic Study on Electronic, Mechanical, and Thermal Transport Properties of Germanium Antimony Selenide Telluride Alloy by a First-Principles Approach

Lian,

Li,

Liu

et al. 2023

ACS Appl. Energy Mater.

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Ge 2 Sb 2 Se 4 Te alloy has most recently exhibited its outstanding optical properties for non-volatile photonic storage applications, while its electrical and thermal transport properties were rarely reported, thus limiting its application versatility. To overcome the above issue, we performed a detailed and systematic study on the electrical, mechanical, and thermal transport properties of Ge 2 Sb 2 Se 4 Te alloy using first-principles calculations. The results show that Young's modulus and shear modulus of Ge 2 Sb 2 Se 4 Te are anisotropic, originating from its layered crystal structure. Besides, Poisson's ratio suggests that the in-plane bonding of Ge 2 Sb 2 Se 4 Te was mainly ionic-covalent bonding, while the out-ofplane bonding was of van der Waals (vdW) interaction character. The chemical bond difference between in-plane and out-of-plane directions induces strong phonon anharmonicity and phonon thermal transport anisotropy. Therefore, layered Ge 2 Sb 2 Se 4 Te exhibited low phonon group velocity and short phonon lifetime, resulting in encouragingly low lattice thermal conductivities of 4.45, 3.54, and 0.41 W/mK along the x-axis, y-axis, and z-axis at 300 K, respectively. Furthermore, the calculated electronic structure revealed the metallicity character of Ge 2 Sb 2 Se 4 Te alloy without a pronounced bandgap, which made this material applicable to thermal insulation materials rather than traditional thermoelectric materials. This work was useful to promote the application of Ge 2 Sb 2 Se 4 Te in the field of engineering thermal management and storage devices based on the optical-thermal mechanism. KEYWORDS: Ge 2 Sb 2 Se 4 Te, lattice thermal conductivity, engineering thermal management, first-principles calculations, thermoelectric, phonon

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Section: Resultssupporting

confidence: 63%

Section: Computational Detailsmentioning

confidence: 99%

Systematic Study on Electronic, Mechanical, and Thermal Transport Properties of Germanium Antimony Selenide Telluride Alloy by a First-Principles Approach

Lian,

Li,

Liu

et al. 2023

ACS Appl. Energy Mater.

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“…Based on the deformation potential theory, the electron relaxation time τ is calculated as listed in Table . The maximum relaxation time is caused by holes in the x direction, which is on the same order of magnitude with recently reported thermoelectric materials, such as X 2 Y 2 Z 2 type monolayers (100–160 fs). − Moreover, the behavior of the Seebeck coefficient indicates the possibility of fabricating low temperature thermoelectric devices with α-C 60 -2D as shown in Figure g. Note that Figure h reveals a strong Seebeck coefficient at middle–low temperature.…”

mentioning

confidence: 98%

Anisotropic Optical, Mechanical, and Thermoelectric Properties of Two-Dimensional Fullerene Networks

Peng

et al. 2022

J. Phys. Chem. Lett.

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Nanoclusters like fullerenes as the unit to build intriguing two-dimensional (2D) topological structures is of great challenge. Here we propose three bridged fullerene monolayers and comprehensively investigate the novel fullerene monolayer (α-C60-2D) as synthesized experimentally [Nature2022606507510] by state-of-the-art first-principles calculations. Our results show that α-C60-2D has a direct band gap of 1.55 eV close to the experimental value, an optical linear dichroism with strong absorption in the long-wave ultraviolet region, a small anisotropic Young’s modulus, a large hole mobility, and an ultrahigh Seebeck coefficient at middle–low temperatures. It is unveiled that the anisotropic optical, mechanical, electrical, and thermoelectric properties of α-C60-2D originate from the asymmetric bridging arrangements between C60 clusters. Our study promises potential applications of monolayer fullerene networks in lots of fields.

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“…Herein, to obtain the electrical conductivity of BaSnO 3 , we calculate the relaxation time with the deformation potential (DP) theory, 38 which was extensively adopted in the TE field. [4][5][6]45 The relaxation time is given by 4,6 = *…”

Section: Stability and Phononmentioning

confidence: 99%

Oxide Perovskite BaSnO₃: A Promising High-Temperature Thermoelectric Material for Transparent Conducting Oxides

Song,

Wang,

Zhou

et al. 2023

ACS Appl. Energy Mater.

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Energy conversion technology must be developed to ensure energy sustainability. Thermoelectric (TE) materials provide an effective means to solve the energy crisis. As a potential TE candidate, the TE properties of perovskites have received attention extensively. We here investigate the TE transport properties of BaSnO3 of the transparent conducting oxide (TCO) by first-principles calculations. We find that the BaSnO3 perovskite exhibits outstanding dynamic and thermal stabilities, which provide excellent electronic and thermal transport properties simultaneously. These properties contribute to the remarkable Seebeck coefficient and power factor, which give rise to the ZT values of n-0.37 and p-1.52 at 900 K. Additionally, doping and nanostructure open prospects for effectively improving the TE properties of BaSnO3. Our work provides a basis for further optimizing the TE transport properties of cubic BaSnO3 and may have worthwhile practical significance for applying cubic perovskite to the high-temperature thermoelectric field.

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Anisotropic thermal and electrical transport properties induced high thermoelectric performance in an Ir₂Cl₂O₂ monolayer

Abstract: In recent years, the energy crisis and global warming have been urgent problems to be solved. As we know, thermoelectric (TE) materials can transfer heat energy to electrical energy without...

Cited by 19 publications

References 57 publications

Systematic Study on Electronic, Mechanical, and Thermal Transport Properties of Germanium Antimony Selenide Telluride Alloy by a First-Principles Approach

Systematic Study on Electronic, Mechanical, and Thermal Transport Properties of Germanium Antimony Selenide Telluride Alloy by a First-Principles Approach

Anisotropic Optical, Mechanical, and Thermoelectric Properties of Two-Dimensional Fullerene Networks

Oxide Perovskite BaSnO₃: A Promising High-Temperature Thermoelectric Material for Transparent Conducting Oxides

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Anisotropic thermal and electrical transport properties induced high thermoelectric performance in an Ir2Cl2O2 monolayer

Abstract: In recent years, the energy crisis and global warming have been urgent problems to be solved. As we know, thermoelectric (TE) materials can transfer heat energy to electrical energy without...

Cited by 19 publications

References 57 publications

Systematic Study on Electronic, Mechanical, and Thermal Transport Properties of Germanium Antimony Selenide Telluride Alloy by a First-Principles Approach

Systematic Study on Electronic, Mechanical, and Thermal Transport Properties of Germanium Antimony Selenide Telluride Alloy by a First-Principles Approach

Anisotropic Optical, Mechanical, and Thermoelectric Properties of Two-Dimensional Fullerene Networks

Oxide Perovskite BaSnO3: A Promising High-Temperature Thermoelectric Material for Transparent Conducting Oxides

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Product

Resources

About

Anisotropic thermal and electrical transport properties induced high thermoelectric performance in an Ir₂Cl₂O₂ monolayer

Oxide Perovskite BaSnO₃: A Promising High-Temperature Thermoelectric Material for Transparent Conducting Oxides