Insight into the optoelectronic and thermoelectric properties of Ca-based Zintl phase CaCd 2 X 2 (X = P, As) from first principles calculation

2018 ◽  
Vol 538 ◽  
pp. 35-46 ◽  
Author(s):  
T. Belfarh ◽  
M. Batouche ◽  
T. Seddik ◽  
G. Uğur ◽  
S. Bin Omran ◽  
...  
Keyword(s):  
Thermoelectric Properties ◽  
First Principles ◽  
First Principles Calculation ◽  
Zintl Phase ◽  
Insight Into

Band structure, phonon spectrum, and thermoelectric properties of β-BiAs and β-BiSb monolayers

2020 ◽  
Vol 8 (2) ◽  
pp. 581-590 ◽  
Author(s):  
C. Y. Wu ◽  
L. Sun ◽  
J. C. Han ◽  
H. R. Gong
Keyword(s):  
Band Structure ◽  
Thermoelectric Properties ◽  
First Principles ◽  
Phonon Spectrum ◽  
Transport Theory ◽  
First Principles Calculation ◽  
Boltzmann Transport ◽  
Band Structures ◽  
Boltzmann Transport Theory ◽  
Phonon Spectra

First-principles calculation and Boltzmann transport theory have been combined to comparatively investigate the band structures, phonon spectra, and thermoelectric properties of both β-BiSb and β-BiAs monolayers.

First-Principles Simulation on Thermoelectric Properties in Low-Dimensional Materials

2016 ◽  
Vol 258 ◽  
pp. 77-80 ◽  
Author(s):  
Koichi Nakamura
Keyword(s):  
Seebeck Coefficient ◽  
Carrier Concentration ◽  
Thermoelectric Properties ◽  
First Principles ◽  
First Principles Calculation ◽  
Absolute Value ◽  
Scale Temperature ◽  
Low Dimensional ◽  
Low Dimensional Materials ◽  
Model Structures

Thermoelectric properties were simulated for low-dimensional atomistic model structures based on first-principles calculation. New methodology about the first-principles simulation on Seebeck coefficient at arbitrary temperature and carrier concentration is presented. Dependence of Seebeck coefficient on scale, temperature, and carrier concentration has been demonstrated for silicon and beta silicon carbide nanowire models. Compared with the corresponding bulk models, a significant increase of the absolute value of Seebeck coefficient can be observed owing to quantum confinement by dimensional reduction. By the simulation with considering the energy dependence of the relaxation time, the Seebeck coefficient from the viewpoint of first principles can be evaluated as a range determined by the scattering constants peculiar to particular scattering processes.

Crystal structure and thermoelectric properties of ReSi1.75 silicide

2002 ◽  
Vol 753 ◽  
Author(s):  
J-J Gu ◽  
K. Kuwabara ◽  
K. Tanaka ◽  
H. Inui ◽  
M. Yamaguchi ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Electron Microscopy ◽  
Thermoelectric Properties ◽  
First Principles ◽  
Figure Of Merit ◽  
First Principles Calculation ◽  
Dimensionless Figure Of Merit ◽  
Transmission Electron ◽  
P Type ◽  
Very High

ABSTRACTThe crystal structure of the defect disilicide formed with Re (ReSi1.75) has been refined by transmission electron microscopy combined with first-principles calculation. The crystal structure is monoclinic with the space group Cm (mc44) due to an ordered arrangement of vacancies on Si sites in the underlying (parent) C11b lattice. The thermoelectric properties of ReSi1.75 are highly anisotropic. Its electrical conduction is of n-type when measure along [001] while it is of p-type when measured along [100]. Although the value of Seebeck coefficient along [100] is moderately high (150–200 μV/K), it is very high along [001] (250–300 μV/K). As a result, a very high value of dimensionless figure of merit (ZT) of 0.7 is achieved at 1073 K when measured along [001].

scholarly journals Thermoelectric Properties of Ce3Te4 under High Pressure: First-Principles Calculation

2017 ◽  
Vol 58 (11) ◽  
pp. 1601-1605
Author(s):  
Jin-Peng Li ◽  
Qian-Qian Zhao ◽  
Chang Liu ◽  
Xiao-Chun Wang ◽  
Yu-Jun Yang
Keyword(s):  
High Pressure ◽  
Thermoelectric Properties ◽  
First Principles ◽  
First Principles Calculation
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