Pressure tuning of the thermal conductivity of gallium arsenide from first-principles calculations

This study explores the phonon-level mechanisms for interfacial thermal transport, especially systematically analyzing the effect of crystal information at interfaces.

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

Frontiers in Materials ◽

10.3389/fmats.2021.709757 ◽

2021 ◽

Vol 8 ◽

Author(s):

Xiaolian Wang ◽

Wei Feng ◽

Chen Shen ◽

Zhehao Sun ◽

Hangbo Qi ◽

...

Keyword(s):

Transport Properties ◽

High Throughput ◽

First Principles ◽

Thermal Transport ◽

Electrical Transport ◽

Fitness Function ◽

Industrial Applications ◽

First Principles Calculations ◽

Electrical Transport Properties ◽

Thermal Transport Properties

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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First-principles study of thermal transport properties in the two- and three-dimensional forms of Bi2O2Se

Physical Chemistry Chemical Physics ◽

10.1039/c9cp01867k ◽

2019 ◽

Vol 21 (21) ◽

pp. 10931-10938 ◽

Cited By ~ 17

Author(s):

Xue-Liang Zhu ◽

Peng-Fei Liu ◽

Guofeng Xie ◽

Bao-Tian Wang

Keyword(s):

Thermal Conductivity ◽

Transport Properties ◽

First Principles ◽

Thermal Transport ◽

Lattice Thermal Conductivity ◽

Three Dimensional ◽

First Principles Study ◽

Thermal Transport Properties

The intralayer opposite phonon vibrations in the monolayer Bi2O2Se greatly suppress the thermal transport and lead to lower lattice thermal conductivity than its bilayer and bulk forms.

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Determination of thermal transport properties from first principles

Proceeding of Proceedings of CHT-15. 6th International Symposium on ADVANCES IN COMPUTATIONAL HEAT TRANSFER , May 25-29, 2015, Rutgers University, New Brunswick, NJ, USA ◽

10.1615/ichmt.2015.intsympadvcomputheattransf.1920 ◽

2015 ◽

Author(s):

Keivan Esfarjani

Keyword(s):

Transport Properties ◽

First Principles ◽

Thermal Transport ◽

Thermal Transport Properties

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Study of anisotropic thermal conductivity in textured thermoelectric alloys by Raman spectroscopy

RSC Advances ◽

10.1039/d1ra04886d ◽

2021 ◽

Vol 11 (39) ◽

pp. 24456-24465

Author(s):

Rapaka S. C. Bose ◽

K. Ramesh

Keyword(s):

Crystal Structure ◽

Thermal Conductivity ◽

Raman Spectroscopy ◽

Transport Properties ◽

Thermal Transport ◽

Layered Crystal ◽

Layered Crystal Structure ◽

Thermal Transport Properties ◽

Anisotropic Thermal Conductivity ◽

P Type

Polycrystalline p-type Sb1.5Bi0.5Te3 (SBT) and n-type Bi2Te2.7Se0.3 (BTS) compounds possessing layered crystal structure show anisotropic electronic and thermal transport properties.

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Thermal transport properties of monolayer MoSe2 with defects

Physical Chemistry Chemical Physics ◽

10.1039/d0cp00047g ◽

2020 ◽

Vol 22 (10) ◽

pp. 5832-5838 ◽

Cited By ~ 2

Author(s):

Jiang-Jiang Ma ◽

Jing-Jing Zheng ◽

Wei-Dong Li ◽

Dong-Hong Wang ◽

Bao-Tian Wang

Keyword(s):

Thermal Conductivity ◽

Transport Properties ◽

Thermal Transport ◽

Lattice Thermal Conductivity ◽

Thermal Transport Properties

The defects in monolayer MoSe2 have a significant effect on its lattice thermal conductivity.

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Electronic, elastic, optical and thermal transport properties of penta-PdAs2 monolayer: First-principles study

Solid State Communications ◽

10.1016/j.ssc.2019.113802 ◽

2020 ◽

Vol 307 ◽

pp. 113802 ◽

Cited By ~ 2

Author(s):

Xiao-Long Pan ◽

Ying-Qin Zhao ◽

Zhao-Yi Zeng ◽

Xiang-Rong Chen ◽

Qi-Feng Chen

Keyword(s):

Transport Properties ◽

First Principles ◽

Thermal Transport ◽

First Principles Study ◽

Thermal Transport Properties

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Reduction of Lattice Thermal Conductivity in PbTe Induced by Artificially Generated Pores

Advances in Condensed Matter Physics ◽

10.1155/2015/496739 ◽

2015 ◽

Vol 2015 ◽

pp. 1-6 ◽

Cited By ~ 4

Author(s):

Jae-Yeol Hwang ◽

Eun Sung Kim ◽

Syed Waqar Hasan ◽

Soon-Mok Choi ◽

Kyu Hyoung Lee ◽

...

Keyword(s):

Thermal Conductivity ◽

Pore Structure ◽

Transport Properties ◽

Thermoelectric Materials ◽

Thermal Transport ◽

Lattice Thermal Conductivity ◽

Phonon Scattering ◽

Phonon Modes ◽

Thermal Transport Properties

Highly dense pore structure was generated by simple sequential routes using NaCl and PVA as porogens in conventional PbTe thermoelectric materials, and the effect of pores on thermal transport properties was investigated. Compared with the pristine PbTe, the lattice thermal conductivity values of pore-generated PbTe polycrystalline bulks were significantly reduced due to the enhanced phonon scattering by mismatched phonon modes in the presence of pores (200 nm–2 μm) in the PbTe matrix. We obtained extremely low lattice thermal conductivity (~0.56 W m−1 K−1at 773 K) in pore-embedded PbTe bulk after sonication for the elimination of NaCl residue.

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Annealing Studies of Re Doped AlPdMn Quasicrystals

MRS Proceedings ◽

10.1557/proc-691-g8.11 ◽

2001 ◽

Vol 691 ◽

Author(s):

Donny W. Winkler ◽

Terry M. Tritt ◽

Robert Gagnon ◽

J. Strom-Olsen

Keyword(s):

Thermal Conductivity ◽

Electrical Resistivity ◽

Transport Properties ◽

Thermal Transport ◽

Amorphous Materials ◽

Annealed Sample ◽

Annealing Conditions ◽

Thermal Transport Properties ◽

The Relationship

ABSTRACTQuasicrystals have properties associated with both crystalline and amorphous materials. These properties appear to be sensitive to both composition and annealing conditions. Therefore, it is important to investigate the influence of the microstructure on the electrical and thermal transport properties of quasicrystals. AlPdMn quasicrystal samples were prepared with various levels of Re substituted for the Mn (Al70Pd20Mn10−XReX) and then subjected to different annealing conditions. Electrical resistivity, thermopower and thermal conductivity were measured on each as grown and annealed sample over a broad range of temperature, 10 K < T < 300 K. The relationship between the electrical and thermal transport properties and microstructure will be presented and discussed.

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