First-principles calculations of interfacial thermal transport properties between SiC/Si substrates and compounds of boron with selected group V elements

2019 ◽  
Vol 21 (11) ◽  
pp. 6011-6020 ◽  
Author(s):  
Zhehao Sun ◽  
Kunpeng Yuan ◽  
Xiaoliang Zhang ◽  
Dawei Tang
Keyword(s):  
Transport Properties ◽  
First Principles ◽  
Thermal Transport ◽  
First Principles Calculations ◽  
Group V ◽  
Si Substrates ◽  
Thermal Transport Properties

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

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

2018 ◽  
Vol 20 (48) ◽  
pp. 30331-30339 ◽  
Author(s):  
Zhehao Sun ◽  
Kunpeng Yuan ◽  
Xiaoliang Zhang ◽  
Dawei Tang
Keyword(s):  
Thermal Conductivity ◽  
Gallium Arsenide ◽  
Transport Properties ◽  
First Principles ◽  
Thermal Transport ◽  
First Principles Calculations ◽  
Pressure Tuning ◽  
Thermal Transport Properties

Pressure tuning of the thermal transport properties of gallium arsenide.

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

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.

First-principles calculations of thermal transport properties in MoS2/MoSe2 bilayer heterostructure

2019 ◽  
Vol 21 (20) ◽  
pp. 10442-10448 ◽  
Author(s):  
Jiang-Jiang Ma ◽  
Jing-Jing Zheng ◽  
Xue-Liang Zhu ◽  
Peng-Fei Liu ◽  
Wei-Dong Li ◽  
...  
Keyword(s):  
Thermal Conductivity ◽  
Transport Properties ◽  
First Principles ◽  
Thermal Transport ◽  
Lattice Thermal Conductivity ◽  
Van Der Waals ◽  
Van Der Waals Interaction ◽  
First Principles Calculations ◽  
Thermal Transport Properties

The van der Waals interaction in a MoS2/MoSe2 bilayer heterostructure has a significant effect on its lattice thermal conductivity.

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

2020 ◽  
Vol 307 ◽  
pp. 113802 ◽  
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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