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.

Oxygen-induced degradation of the electronic properties of thin-layer InSe

2018 ◽  
Vol 20 (4) ◽  
pp. 2238-2250 ◽  
Author(s):  
Xin Wei ◽  
Chaofang Dong ◽  
Aoni Xu ◽  
Xiaogang Li ◽  
Digby D. Macdonald
Keyword(s):  
Band Structure ◽  
Thin Layer ◽  
Electronic Properties ◽  
Potential Theory ◽  
Structural Relaxation ◽  
First Principles ◽  
Carrier Mobility ◽  
Deformation Potential ◽  
First Principles Calculations ◽  
Deformation Potential Theory

The degradation of thin-layer InSe induced by O atoms was quantificationally studied by first-principles calculations and deformation potential theory from the aspects of structural relaxation, band structure, and carrier mobility.

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).

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.

Thermoelectric properties of organic charge transfer salts from first-principle investigations: Role of molecular packing and triiodide anions

2022 ◽  
Author(s):  
Yishan Wang ◽  
Meng Zhao ◽  
Hu Zhao ◽  
Shuzhou Li ◽  
Jia Zhu ◽  
...  
Keyword(s):  
Charge Transfer ◽  
First Principles ◽  
Transport Theory ◽  
Deformation Potential ◽  
First Principles Calculations ◽  
Boltzmann Transport ◽  
Boltzmann Transport Theory ◽  
Charge Transfer Salts ◽  
Deformation Potential Theory

The potency of charge transfer (CT) salts in thermoelectric (TE) applications based on (5-CNB-EDT-TTF)4I3 is systematically explored by first-principles calculations combined with Boltzmann transport theory and deformation potential theory, focusing...

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.

Sign in / Sign up

Export Citation Format

Share Document