scholarly journals First-principles calculation of the thermoelectric figure of merit for [2,2]paracyclophane-based single-molecule junctions

2015 ◽  
Vol 91 (16) ◽  
Author(s):  
Marius Bürkle ◽  
Thomas J. Hellmuth ◽  
Fabian Pauly ◽  
Yoshihiro Asai
Keyword(s):  
Single Molecule ◽  
First Principles ◽  
Figure Of Merit ◽  
First Principles Calculation ◽  
Thermoelectric Figure Of Merit ◽  
Thermoelectric Figure ◽  
Single Molecule Junctions

High thermoelectric figure of merit in monolayer Tl2O from first principles

2020 ◽  
Vol 128 (18) ◽  
pp. 185111
Author(s):  
Qingjun Huang ◽  
Jinlong Ma ◽  
Dongwei Xu ◽  
Run Hu ◽  
Xiaobing Luo
Keyword(s):  
First Principles ◽  
Figure Of Merit ◽  
Thermoelectric Figure Of Merit ◽  
Thermoelectric Figure

scholarly journals First-principles study of thermoelectric properties of Mg2Si–Mg2Pb semiconductor materials

RSC Advances ◽  
2018 ◽  
Vol 8 (31) ◽  
pp. 17168-17175 ◽  
Author(s):  
Tao Fan ◽  
Congwei Xie ◽  
Shiyao Wang ◽  
Artem R. Oganov ◽  
Laifei Cheng
Keyword(s):  
Thermoelectric Properties ◽  
Solid Solutions ◽  
First Principles ◽  
Figure Of Merit ◽  
Semiconductor Materials ◽  
Thermoelectric Figure Of Merit ◽  
Thermoelectric Figure ◽  
First Principles Study

Thermoelectric figure of merit of Mg2Si1−xPbx solid solutions as a function of temperature.

scholarly journals First-principles prediction of structural stability and thermoelectric properties of SrGaSnH

RSC Advances ◽  
2021 ◽  
Vol 11 (6) ◽  
pp. 3304-3314
Author(s):  
Enamul Haque ◽  
Mizanur Rahaman
Keyword(s):  
Thermal Conductivity ◽  
Structural Stability ◽  
Thermoelectric Properties ◽  
First Principles ◽  
Figure Of Merit ◽  
Lattice Thermal Conductivity ◽  
Phonon Scattering ◽  
Thermoelectric Figure Of Merit ◽  
Thermoelectric Figure

Weak anharmonicity: the weak anharmonicity leads to weak phonon scattering in SrGaSnH. Thus, SrGaSnH intrinsically possesses a high lattice thermal conductivity (kl).. Such large κl dramatically reduces the thermoelectric figure of merit.

scholarly journals First Principles Study of Thermoelectric Properties of Skutterudites: Ir4Sb12 and Ca0.04Ir4Sb12

2020 ◽  
Vol 6 (2) ◽  
pp. 1-9
Author(s):  
B. Bhattarai ◽  
T. Dahal ◽  
N. P. Adhikari
Keyword(s):  
Band Structure ◽  
Band Gap ◽  
Density Of States ◽  
First Principles ◽  
Figure Of Merit ◽  
Density Functional ◽  
Thermoelectric Figure Of Merit ◽  
Thermoelectric Figure ◽  
Metallic Behavior ◽  
Maximum Value

First – principles calculations to study thermal and electrical properties of pristine and calcium filled skutterudite Ir4Sb12 has been carried out. Density of states (DOS) and band-structure calculations are based on Density Functional Theory (DFT) within Generalized Gradient Approximation (GGA). Transport properties are calculated using BoltzTrap software packages. Volume optimization is carried out on the basis of Murnaghan equation of states. The optimized lattice parameter of pristine Ir4Sb12 is found to be 9.4243 Å and that of calcium filled Ir4Sb12 is found to be 9.4949 Å. Our calculation shows that pristine Ir4Sb12 is a p-type of semiconductor with a narrow PBE-GGA band gap of 0.25 eV. After filling calcium, the band gap is reduced to zero showing the metallic behavior of filled compound. Band structure, density of states, variations of electrical and thermal conductivities with temperature and Seebeck coefficient show that calcium filled Ir4Sb12 has a metallic character. At Fermi level, the maximum value of thermoelectric figure of merit of unfilled Ir4Sb12 compound at temperature 400K is found to be 0.5. At the same temperature thermoelectric figure of merit calcium filled Ca0.04Ir4Sb12 is found to be around 0.03. The maximum value of of Ca filled Ca0.04Ir4Sb12 at 1000K is computed around 0.1.

scholarly journals A first-principles study of the effects of electron–phonon coupling on the thermoelectric properties: a case study of the SiGe compound

2018 ◽  
Vol 6 (25) ◽  
pp. 12125-12131 ◽  
Author(s):  
D. D. Fan ◽  
H. J. Liu ◽  
L. Cheng ◽  
J. H. Liang ◽  
P. H. Jiang
Keyword(s):  
Thermal Conductivity ◽  
Carrier Concentration ◽  
First Principles ◽  
Figure Of Merit ◽  
Lattice Thermal Conductivity ◽  
Thermoelectric Figure Of Merit ◽  
Phonon Coupling ◽  
Thermoelectric Figure ◽  
Electron Phonon Coupling

The lattice thermal conductivity of the SiGe compound can be significantly reduced by electron–phonon coupling at higher carrier concentration, which in turn obviously enhances its thermoelectric figure-of-merit.

scholarly journals Thermoelectric properties of DO3 V3Al using first principles calculations

RSC Advances ◽  
2017 ◽  
Vol 7 (71) ◽  
pp. 44647-44654 ◽  
Author(s):  
Xiaorui Chen ◽  
Yuhong Huang ◽  
Hong Chen
Keyword(s):  
Thermoelectric Properties ◽  
First Principles ◽  
Figure Of Merit ◽  
Thermoelectric Figure Of Merit ◽  
First Principles Calculations ◽  
Thermoelectric Figure ◽  
P Type

The calculated thermoelectric figure of merit ZT as a function of temperature for n-type antiferromagnetic DO3 V3Al and p-type antiferromagnetic DO3 V3Al is investigated.

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