Theoretical Considerations for Finding New Thermoelectric Materials

2001 ◽  
Vol 691 ◽  
Author(s):  
David J. Singh
Keyword(s):  
Transport Properties ◽  
Thermoelectric Materials ◽  
First Principles ◽  
Thermoelectric Performance ◽  
First Principles Calculations ◽  
Theoretical Considerations

ABSTRACTThis paper reviews the connections between the transport properties underlying the thermoelectric performance of a material and microscopic quantities, particularly as they may be obtained from first principles calculations. These are illustrated using examples from work on skutterudites. The results are used to suggest yet to be explored avenues for achieving higher thermoelectric performance within this class of materials.

scholarly journals Hydrogenation and oxidation enhances the thermoelectric performance of Si2BN monolayer

2021 ◽  
Author(s):  
H. R. Mahida ◽  
Deobrat Singh ◽  
Yogesh Sonvane ◽  
Sanjeev K. Gupta ◽  
P. B. Thakor ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Charge Transport ◽  
Transport Properties ◽  
First Principles ◽  
Density Functional ◽  
Thermoelectric Performance ◽  
First Principles Calculations ◽  
Functional Theory

In the present study, we have investigated the structural, electronic, and charge transport properties of pristine, hydrogenated, and oxidized Si2BN monolayers via first-principles calculations based on density functional theory (DFT).

scholarly journals LaPtSb: a half-Heusler compound with high thermoelectric performance

2016 ◽  
Vol 18 (27) ◽  
pp. 17912-17916 ◽  
Author(s):  
Q. Y. Xue ◽  
H. J. Liu ◽  
D. D. Fan ◽  
L. Cheng ◽  
B. Y. Zhao ◽  
...  
Keyword(s):  
Transport Properties ◽  
Potential Theory ◽  
First Principles ◽  
Thermoelectric Performance ◽  
Deformation Potential ◽  
First Principles Calculations ◽  
Heusler Compound ◽  
Deformation Potential Theory

The electronic and transport properties of the half-Heusler compound LaPtSb are investigated by performing first-principles calculations combined with semi-classical Boltzmann theory and deformation potential theory.

A first-principles study of the thermoelectric properties of rhombohedral GeSe

2020 ◽  
Vol 22 (4) ◽  
pp. 1911-1922
Author(s):  
Kunpeng Yuan ◽  
Zhehao Sun ◽  
Xiaoliang Zhang ◽  
Xiaojing Gong ◽  
Dawei Tang
Keyword(s):  
Transport Properties ◽  
Thermoelectric Properties ◽  
Thermoelectric Materials ◽  
First Principles ◽  
High Performance ◽  
First Principles Calculations ◽  
Thermoelectric Transport ◽  
First Principles Study ◽  
Thermoelectric Transport Properties ◽  
P Type

This work offers insights into the thermoelectric transport properties in rhombohedral GeSe by first-principles calculations and demonstrates that both p-type and n-type GeSe are potential high-performance thermoelectric materials.

scholarly journals Electron and phonon transport properties of layered Bi2O2Se and Bi2O2Te from first-principles calculations

2018 ◽  
Vol 20 (12) ◽  
pp. 123014 ◽  
Author(s):  
Cong Wang ◽  
Guangqian Ding ◽  
Xuming Wu ◽  
Shasha Wei ◽  
Guoying Gao
Keyword(s):  
Transport Properties ◽  
First Principles ◽  
Phonon Transport ◽  
First Principles Calculations

Influence of the interface structure and strain on the rectification performance of lateral MoS2/graphene heterostructure devices

2022 ◽  
Author(s):  
Shun Song ◽  
Jian Gong ◽  
Xiangwei Jiang ◽  
Shenyuan Yang
Keyword(s):  
Transport Properties ◽  
Quantum Transport ◽  
First Principles ◽  
Interface Structure ◽  
First Principles Calculations ◽  
Heterostructure Devices

We systematically study the influence of interface configuration and strain on the electronic and transport properties of lateral MoS2/graphene heterostructures by first-principles calculations and quantum transport simulations.

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