Electronic structure and thermoelectric transport properties of AgTlTe: First-principles calculations

2008 ◽  
Vol 77 (16) ◽  
Author(s):  
M. W. Oh ◽  
D. M. Wee ◽  
S. D. Park ◽  
B. S. Kim ◽  
H. W. Lee
Keyword(s):  
Electronic Structure ◽  
Transport Properties ◽  
First Principles ◽  
First Principles Calculations ◽  
Thermoelectric Transport ◽  
Thermoelectric Transport Properties

A first-principles study of the thermoelectric properties of rhombohedral GeSe

2020 ◽  
Vol 22 (4) ◽  
pp. 1911-1922
Author(s):  
Kunpeng Yuan ◽  
Zhehao Sun ◽  
Xiaoliang Zhang ◽  
Xiaojing Gong ◽  
Dawei Tang
Keyword(s):  
Transport Properties ◽  
Thermoelectric Properties ◽  
Thermoelectric Materials ◽  
First Principles ◽  
High Performance ◽  
First Principles Calculations ◽  
Thermoelectric Transport ◽  
First Principles Study ◽  
Thermoelectric Transport Properties ◽  
P Type

This work offers insights into the thermoelectric transport properties in rhombohedral GeSe by first-principles calculations and demonstrates that both p-type and n-type GeSe are potential high-performance thermoelectric materials.

scholarly journals The use of strain to tailor electronic thermoelectric transport properties: A first principles study of 2H-phase CuAlO2

2019 ◽  
Vol 125 (8) ◽  
pp. 082531 ◽  
Author(s):  
Evan Witkoske ◽  
David Guzman ◽  
Yining Feng ◽  
Alejandro Strachan ◽  
Mark Lundstrom ◽  
...  
Keyword(s):  
Transport Properties ◽  
First Principles ◽  
Thermoelectric Transport ◽  
First Principles Study ◽  
Thermoelectric Transport Properties

Thermoelectric transport properties of rock-salt SnSe: first-principles investigation

2018 ◽  
Vol 6 (44) ◽  
pp. 12016-12022 ◽  
Author(s):  
Dongyang Wang ◽  
Wenke He ◽  
Cheng Chang ◽  
Guangtao Wang ◽  
Jinfeng Wang ◽  
...  
Keyword(s):  
Transport Properties ◽  
Thermoelectric Material ◽  
Rock Salt ◽  
First Principles ◽  
Thermoelectric Transport ◽  
Thermoelectric Transport Properties

Rock-salt SnSe is a new promising thermoelectric material.

Electronic structure and transport properties of ternary skutterudite: CoX3/2Y3/2

2009 ◽  
Vol 1166 ◽  
Author(s):  
Dmitri Volja ◽  
Marco Fornari ◽  
Boris Kozinsky ◽  
Nicola Marzari
Keyword(s):  
Electronic Structure ◽  
Transport Properties ◽  
Valence Band ◽  
Power Factor ◽  
First Principles ◽  
First Principles Calculations ◽  
Wannier Functions ◽  
Effective Masses ◽  
Fundamental Cause ◽  
Parabolic Dispersion

AbstractElectronic properties of ternary skutterudites AX3/2Y3/2 (A=Co, X=Ge, Sn and Y=S, Te) are investigated using first principles calculations to clarify recent experimental results. Band derivatives are computed accurately within an approach based on Maximally Localized Wannier Functions (MLWFs). Band structures exhibit larger effective masses compared to parental binary CoSb3. Our results also indicate a more parabolic dispersion near the top of the valence band and a multivalley character in both conduction and valence band. Despite the improved thermopower these skutterudites has relatively low power factor due to increased resistivity. The fundamental cause of such large resistivity seems to be associated with the ionicity of the bonding.

Artificially Atomic-scale Ordered Superlattice Alloys for Thermoelectric Applications

2000 ◽  
Vol 626 ◽  
Author(s):  
S. Cho ◽  
Y. Kim ◽  
A. DiVenere ◽  
G. K. L. Wong ◽  
A. J. Freeman ◽  
...  
Keyword(s):  
Electrical Resistivity ◽  
Electronic Structure ◽  
Transport Properties ◽  
Thermoelectric Properties ◽  
Structural Modification ◽  
Atomic Scale ◽  
Thermoelectric Transport ◽  
Transport Measurements ◽  
Thermoelectric Transport Properties ◽  
Superlattice Period

ABSTRACTWe report artificially atomic-scale ordered superlattice alloy systems, new scheme to pursue high-ZT materials. We have fabricated Bi/Sb superlattice alloys that are artificially ordered on the atomic scale using MBE, confirmed by the presence of XRD superlattice satellites. We have observed that the electronic structure can be modified from semimetal, through zero-gap, to semiconductor by changing the superlattice period and sublayer thicknesses using electrical resistivity, thermopower, and magneto-transport measurements. InSb/Bi superlattice alloys have also been prepared and studied using XRD and thermopower measurements, which shows that their thermoelectric transport properties can be modified in accordance with structural modification. This superlattice alloy scheme gives us one more tool to control and tune the electronic structure and consequently the thermoelectric properties.

scholarly journals Bilayer MSe2 (M = Zr, Hf) as promising two-dimensional thermoelectric materials: a first-principles study

RSC Advances ◽  
2019 ◽  
Vol 9 (22) ◽  
pp. 12394-12403 ◽  
Author(s):  
Peng Yan ◽  
Guo-ying Gao ◽  
Guang-qian Ding ◽  
Dan Qin
Keyword(s):  
Thin Films ◽  
Thermoelectric Materials ◽  
First Principles ◽  
Transport Theory ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Boltzmann Transport ◽  
Thermoelectric Transport ◽  
Boltzmann Transport Theory ◽  
Thermoelectric Transport Properties

Motivated by experimental synthesis of two-dimensional MSe2 (M = Zr, Hf) thin films, we investigate the thermoelectric transport properties of MSe2 (M = Zr, Hf) bilayers by using first-principles calculations and Boltzmann transport theory.

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