scholarly journals Understanding the electronic and phonon transport properties of a thermoelectric material BiCuSeO: a first-principles study

2017 ◽  
Vol 19 (20) ◽  
pp. 12913-12920 ◽  
Author(s):  
D. D. Fan ◽  
H. J. Liu ◽  
L. Cheng ◽  
J. Zhang ◽  
P. H. Jiang ◽  
...  
Keyword(s):  
Transport Properties ◽  
Thermoelectric Material ◽  
First Principles ◽  
Transport Theory ◽  
Phonon Transport ◽  
Pseudopotential Method ◽  
Boltzmann Transport ◽  
Comprehensive Understanding ◽  
First Principles Study ◽  
Boltzmann Transport Theory

Using the first-principles pseudopotential method and Boltzmann transport theory, we give a comprehensive understanding of the electronic and phonon transport properties of a thermoelectric material BiCuSeO.

scholarly journals Electronic structure and thermoelectric properties of full Heusler compounds Ca2YZ (Y = Au, Hg; Z = As, Sb, Bi, Sn and Pb)

RSC Advances ◽  
2020 ◽  
Vol 10 (48) ◽  
pp. 28501-28508
Author(s):  
Yang Hu ◽  
Yurong Jin ◽  
Guangbiao Zhang ◽  
Yuli Yan
Keyword(s):  
Electronic Structure ◽  
Transport Properties ◽  
Thermoelectric Properties ◽  
First Principles ◽  
Transport Theory ◽  
Combination Method ◽  
Heusler Compounds ◽  
Boltzmann Transport ◽  
Boltzmann Transport Theory ◽  
Full Heusler

We investigate the transport properties of bulk Ca2YZ (Y = Au, Hg; Z = As, Sb, Bi, Sn and Pb) by a combination method of first-principles and Boltzmann transport theory.

ELECTRONIC AND TRANSPORT PROPERTIES OF THERMOELECTRIC Ru2Si3

2013 ◽  
Vol 06 (05) ◽  
pp. 1340013 ◽  
Author(s):  
DAVID J. SINGH ◽  
DAVID PARKER
Keyword(s):  
Electronic Structure ◽  
Transport Properties ◽  
First Principles ◽  
Doping Level ◽  
Transport Theory ◽  
Boltzmann Transport ◽  
Temperature Dependent ◽  
Boltzmann Transport Theory ◽  
P Type

We report calculations of the doping and temperature dependent thermopower of Ru 2 Si 3 based on Boltzmann transport theory and the first principles electronic structure. We find that the performance reported to date can be significantly improved by optimization of the doping level and that ultimately n-type should have higher ZT than p-type.

Potential thermoelectric materials CsMI3 (M = Sn and Pb) in perovskite structures from first-principles calculations

RSC Advances ◽  
2016 ◽  
Vol 6 (103) ◽  
pp. 101552-101559 ◽  
Author(s):  
San-Dong Guo ◽  
Jian-Li Wang
Keyword(s):  
Thermoelectric Properties ◽  
Thermoelectric Materials ◽  
First Principles ◽  
Transport Theory ◽  
Phonon Transport ◽  
First Principles Calculations ◽  
Boltzmann Transport ◽  
Boltzmann Transport Theory ◽  
Halide Perovskites

The thermoelectric properties of halide perovskites CsMI3 (M = Sn and Pb) are investigated from a combination of first-principles calculations and semiclassical Boltzmann transport theory by considering both the electron and phonon transport.

The intrinsic thermal transport property of biphenylene network and the influence of hydrogenation: A first-principles study

2021 ◽  
Author(s):  
Pei Zhang ◽  
Tao Ouyang ◽  
Chao Tang ◽  
Chaoyu He ◽  
Jin Li ◽  
...  
Keyword(s):  
Transport Properties ◽  
Transport Property ◽  
Fourth Order ◽  
First Principles ◽  
Thermal Transport ◽  
Transport Theory ◽  
First Principles Calculations ◽  
Boltzmann Transport ◽  
Thermal Transport Property ◽  
Boltzmann Transport Theory

Utilizing first-principles calculations combined with phonon Boltzmann transport theory up to the fourth-order anharmonicity, we systematically investigate the thermal transport properties of biphenylene network [BPN, recently synthesized experimentally by Fan...

First-principles study on band gaps and transport properties of van der Waals WSe2/WTe2 heterostructure

2021 ◽  
Vol 76 (4) ◽  
pp. 361-370
Author(s):  
Yan Luo ◽  
Wang-Li Tao ◽  
Cui-E. Hu ◽  
Yan Cheng ◽  
Guang-Fu Ji
Keyword(s):  
Transition Metal ◽  
Transport Properties ◽  
First Principles ◽  
Electronic Structures ◽  
Transport Theory ◽  
Van Der Waals ◽  
Band Gaps ◽  
Boltzmann Transport ◽  
Band Structures ◽  
Boltzmann Transport Theory

Abstract Transition metal disulfides (TMDCs) have attracted extensive attention in recent years for their novel physical and chemical properties. Based on the first-principles calculations together with semi-classical Boltzmann transport theory, we explored the electronic structures and transport properties of van der Waals WSe2/WTe2 heterostructure. WSe2/WTe2 heterostructure has distinctive hexagon structure and isotropic thermal transport properties. To prove the accuracy of band structure, both Perdew–Burke–Eruzerhof (PBE) and Heyd–Scuseria–Ernzerhof (HSE06) have been used to calculate the band structures. We simulated the band structures under uniaxial and biaxial strains from −8% to +8% and found that all band gaps calculated by HSE06 are larger than results calculated by PBE. More importantly, it was found that when the biaxial strain reaches ±8%, it undergone semiconductor to metal and the dynamic stabilities of WSe2/WTe2 heterostructure have been predicted at the same time. We calculated the mobilities of electrons and holes and found that the mobility of holes is larger than that of electrons. The obtained lattice thermal conductivity (LTC) of WSe2/WTe2 heterostructure at room temperature (70.694 W/mK) is significantly higher than other transition metal tellurium and transition metal selenium, such as PdSe2 (2.91 W/mK) and PdTe2 (1.42 W/mK) monolayers. Our works further enrich studies on the strain dependence of electronic structures and predicted high LTC of WSe2/WTe2 heterostructure, which provide the theoretical basis for experiments in the future.

The Impact of Electron-Phonon Coupling on the Figure of Merit of Ternary Monolayers Nb2SiTe4 and Nb2GeTe4

2021 ◽  
Author(s):  
Nirpendra Singh ◽  
Muhammad Sajjad
Keyword(s):  
Transport Properties ◽  
First Principles ◽  
Figure Of Merit ◽  
Transport Theory ◽  
First Principles Calculations ◽  
Boltzmann Transport ◽  
Phonon Coupling ◽  
Boltzmann Transport Theory ◽  
Electron Phonon Coupling ◽  
The Impact

We have comprehensively demonstrated the thermal transport properties of ternary monolayers Nb2SiTe4 and Nb2GeTe4 by employing first-principles calculations and the semi-classical Boltzmann transport theory, including the electron-phonon coupling. The appealing...

scholarly journals Correction: Intrinsic defect formation and the effect of transition metal doping on transport properties in a ductile thermoelectric material α-Ag2S: a first-principles study

2021 ◽  
Author(s):  
Ho Ngoc Nam ◽  
Ryo Yamada ◽  
Haruki Okumura ◽  
Tien Quang Nguyen ◽  
Katsuhiro Suzuki ◽  
...  
Keyword(s):  
Transition Metal ◽  
Transport Properties ◽  
Thermoelectric Material ◽  
First Principles ◽  
Defect Formation ◽  
Chem Phys ◽  
Intrinsic Defect ◽  
Transition Metal Doping ◽  
Metal Doping ◽  
First Principles Study

Correction for ‘Intrinsic defect formation and the effect of transition metal doping on transport properties in a ductile thermoelectric material α-Ag2S: a first-principles study’ by Ho Ngoc Nam et al., Phys. Chem. Chem. Phys., 2021, DOI: 10.1039/d0cp06624a.

scholarly journals Realizing and Adjusting the Thermoelectric Application of MoO3 Monolayer via Oxygen Vacancies

2019 ◽  
Author(s):  
Wenwen Zheng ◽  
Wei Cao ◽  
Ziyu Wang ◽  
Huixiong Deng ◽  
Jing Shi ◽  
...  
Keyword(s):  
Thermal Conductivity ◽  
Thermoelectric Properties ◽  
First Principles ◽  
Oxygen Vacancies ◽  
Transport Theory ◽  
Electronic Conductivity ◽  
Boltzmann Transport ◽  
Anisotropic Behavior ◽  
Boltzmann Transport Theory ◽  
Thermoelectric Application

We have investigated the thermoelectric properties of MoO3 monolayer and its defective structures with oxygen vacancies by using first-principles method combined with Boltzmann transport theory. Our results show that the thermoelectric properties of MoO3 monolayer exhibit an anisotropic behavior which is caused by the similar anisotropic phenomenon of electronic conductivity and thermal conductivity. Moreover, the creation of oxygen vacancies proves to be an effective way to enhance the ZT values of MoO3 monolayer which is caused by the sharp peak near the Fermi level in density of states. The increased ZT value can reach 0.84 along x-axis at 300K.

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.

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.

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