Nature of thermoelectric properties occurring in defected Sn2P2S6 chalcogenide crystals

CrystEngComm ◽  
2020 ◽  
Vol 22 (13) ◽  
pp. 2336-2349
Author(s):  
T. Babuka ◽  
K. Glukhov ◽  
A. Kohutych ◽  
Yu. Vysochanskii ◽  
M. Makowska-Janusik
Keyword(s):  
Thermoelectric Properties ◽  
First Principles ◽  
Physical Nature ◽  
First Principles Calculations ◽  
Deviation From Stoichiometry

Detailed first-principles calculations were performed to explain the physical nature of the thermoelectric properties occurring in Sn2P2S6 (SPS) crystals with deviation from stoichiometry.

The electronic structure and thermoelectric properties of BiTl9Te6 and SbTl9Te6: First-principles calculations

2015 ◽  
Vol 118 (23) ◽  
pp. 235703 ◽  
Author(s):  
Li Bin Guo ◽  
Lingyun Ye ◽  
Yuan Xu Wang ◽  
Jue Ming Yang ◽  
Yu Li Yan ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Thermoelectric Properties ◽  
First Principles ◽  
First Principles Calculations

scholarly journals Electronic, optical and thermoelectric properties of Fe2ZrP compound determined via first-principles calculations

RSC Advances ◽  
2019 ◽  
Vol 9 (44) ◽  
pp. 25900-25911 ◽  
Author(s):  
Esmaeil Pakizeh ◽  
Jaafar Jalilian ◽  
Mahnaz Mohammadi
Keyword(s):  
Density Functional Theory ◽  
Thermoelectric Properties ◽  
First Principles ◽  
Density Functional ◽  
Transport Theory ◽  
First Principles Calculations ◽  
Boltzmann Transport ◽  
Functional Theory ◽  
Boltzmann Transport Theory ◽  
The Density Functional Theory

In this study, based on the density functional theory and semi-classical Boltzmann transport theory, we investigated the structural, thermoelectric, optical and phononic properties of the Fe2ZrP compound.

Electronic, optical and thermoelectric properties of boron-doped nitrogenated holey graphene

2020 ◽  
Vol 22 (37) ◽  
pp. 21147-21157
Author(s):  
Raphael M. Tromer ◽  
A. Freitas ◽  
Isaac M. Felix ◽  
Bohayra Mortazavi ◽  
L. D. Machado ◽  
...  
Keyword(s):  
Thermoelectric Properties ◽  
First Principles ◽  
First Principles Calculations ◽  
Boron Doped

We employ first principles calculations to investigate the electronic, optical, and thermoelectric properties of ten boron-doped nitrogenated holey graphene (NHG) monolayers.

scholarly journals High thermoelectric performance of the distorted bismuth(110) layer

2016 ◽  
Vol 18 (26) ◽  
pp. 17373-17379 ◽  
Author(s):  
L. Cheng ◽  
H. J. Liu ◽  
J. Zhang ◽  
J. Wei ◽  
J. H. Liang ◽  
...  
Keyword(s):  
Transport Equation ◽  
Thermoelectric Properties ◽  
First Principles ◽  
Boltzmann Transport Equation ◽  
Thermoelectric Performance ◽  
First Principles Calculations ◽  
Boltzmann Transport

The thermoelectric properties of the distorted bismuth(110) layer are investigated using first-principles calculations combined with the Boltzmann transport equation for both electrons and phonons.

Structural, Electronic, and Thermoelectric Properties of InSe Nanotubes: First-Principles Calculations

2012 ◽  
Vol 116 (6) ◽  
pp. 3956-3961 ◽  
Author(s):  
Hai Gang Si ◽  
Yuan Xu Wang ◽  
Yu Li Yan ◽  
Guang Biao Zhang
Keyword(s):  
Thermoelectric Properties ◽  
First Principles ◽  
First Principles Calculations
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