Chemical bonding, conductive network, and thermoelectric performance of the ternary semiconductors Cu2SnX3(X=Se, S) from first principles

2012 ◽  
Vol 86 (15) ◽  
Author(s):  
L. Xi ◽  
Y. B. Zhang ◽  
X. Y. Shi ◽  
J. Yang ◽  
X. Shi ◽  
...  
Keyword(s):  
Chemical Bonding ◽  
First Principles ◽  
Thermoelectric Performance ◽  
Conductive Network ◽  
Ternary Semiconductors

scholarly journals First-principles predictions of low lattice thermal conductivity and high thermoelectric performance of AZnSb (A = Rb, Cs)

RSC Advances ◽  
2021 ◽  
Vol 11 (25) ◽  
pp. 15486-15496
Author(s):  
Enamul Haque
Keyword(s):  
Thermal Conductivity ◽  
Debye Temperature ◽  
Layered Structure ◽  
First Principles ◽  
Lattice Thermal Conductivity ◽  
Phonon Scattering ◽  
Thermoelectric Performance

The layered structure, and presence of heavier elements Rb/Cs and Sb induce high anharmonicity, low Debye temperature, intense phonon scattering, and hence, low lattice thermal conductivity.

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 Thermoelectric Performance of Two-Dimensional AlX (X = S, Se, Te): A First-Principles-Based Transport Study

ACS Omega ◽  
2019 ◽  
Vol 4 (18) ◽  
pp. 17773-17781 ◽  
Author(s):  
Xiaorui Chen ◽  
Yuhong Huang ◽  
Jing Liu ◽  
Hongkuan Yuan ◽  
Hong Chen
Keyword(s):  
First Principles ◽  
Thermoelectric Performance ◽  
Two Dimensional ◽  
Transport Study

scholarly journals Ultralow lattice thermal conductivity and high thermoelectric performance of monolayer KCuTe: a first principles study

RSC Advances ◽  
2019 ◽  
Vol 9 (62) ◽  
pp. 36301-36307 ◽  
Author(s):  
Jinjie Gu ◽  
Lirong Huang ◽  
Shengzong Liu
Keyword(s):  
Thermal Conductivity ◽  
First Principles ◽  
Lattice Thermal Conductivity ◽  
Thermoelectric Performance ◽  
First Principles Study ◽  
First Time

The excellent thermoelectric performance of monolayer KCuTe is discovered by first-principles study for the first time.

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