Quadruple-layers group-IV tellurides: Low thermal conductivity and high performance two-dimensional thermoelectric materials

2021 ◽  
Author(s):  
Qianglin Wei ◽  
Xueliang Zhu ◽  
Peng-Fei Liu ◽  
Yiyuan Wu ◽  
Jiangjiang Ma ◽  
...  
Keyword(s):  
Thermal Conductivity ◽  
Thermoelectric Properties ◽  
Thermoelectric Materials ◽  
First Principles ◽  
High Performance ◽  
Group Iv ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Low Thermal Conductivity

Through first-principles calculations, we report the thermoelectric properties of two-dimensional (2D) hexagonal group-IV tellurides XTe (X= Ge, Sn and Pb), with quadruple layers (QL) in Te-X-X-Te stackting sequence, as promising...

Ultra-low thermal conductivity and high thermoelectric performance of two-dimensional triphosphides (InP3, GaP3, SbP3 and SnP3): a comprehensive first-principles study

Nanoscale ◽  
2020 ◽  
Vol 12 (5) ◽  
pp. 3330-3342 ◽  
Author(s):  
Zhehao Sun ◽  
Kunpeng Yuan ◽  
Zheng Chang ◽  
Shipeng Bi ◽  
Xiaoliang Zhang ◽  
...  
Keyword(s):  
Thermal Conductivity ◽  
Transport Equation ◽  
Thermoelectric Properties ◽  
First Principles ◽  
Boltzmann Transport Equation ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Boltzmann Transport ◽  
Low Thermal Conductivity ◽  
Comprehensive Study

By performing first-principles calculations combined with the Boltzmann transport equation, we report a comprehensive study of the thermal and thermoelectric properties of monolayer triphosphides InP3, GaP3, SbP3 and SnP3.

Thallium-Free Thermoelectric Materials with Extremely Low Thermal Conductivity

2007 ◽  
Vol 1044 ◽  
Author(s):  
Shinsuke Yamanaka ◽  
Ken Kurosaki ◽  
Anek Charoenphakdee ◽  
Hideaki Mastumoto ◽  
Hiroaki Muta
Keyword(s):  
Thermal Conductivity ◽  
Thermoelectric Properties ◽  
Thermoelectric Materials ◽  
High Performance ◽  
Next Generation ◽  
Practical Application ◽  
Low Thermal Conductivity ◽  
New Class ◽  
Thallium Compounds ◽  
Thallium Tellurides

AbstractWith the goal of developing high-performance bulk thermoelectric materials, we have characterized ternary silver thallium tellurides. The ternary silver thallium tellurides exhibit extremely low thermal conductivity (<0.5 Wm−1K−1) and consequently their thermoelectric performance is excellent. Although the extremely low thermal conductivity materials, as typified by the ternary silver thallium tellurides, would be a new class of next-generation thermoelectric materials, thallium compounds are unsuitable for practical application because of their toxicity. Against such a background, we are currently exploring thallium-free thermoelectric materials with extremely low thermal conductivity. In this paper, we will briefly summarize the thermoelectric properties of ternary thallium tellurides obtained in our group. Further experiments aimed at improving the ZT of these materials will be presented. Finally, we will propose two candidates: Ag8GeTe6 and Ga2Te3 as thallium-free low thermal conductivity materials.

Thermoelectric Properties of Zinc-Doped Cu5Sn2Se7 and Cu5Sn2Te7

2021 ◽  
Author(s):  
Cheryl Sturm ◽  
Leilane R. Macario ◽  
Takao Mori ◽  
Holger Kleinke
Keyword(s):  
Thermal Conductivity ◽  
Thermoelectric Properties ◽  
Thermoelectric Materials ◽  
High Performance ◽  
Waste Heat ◽  
Low Thermal Conductivity ◽  
Copper Chalcogenides

High-performance thermoelectric materials are currently being sought after to recycle waste heat. Copper chalcogenides in general are materials of great interest because of their naturally low thermal conductivity and readily...

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.

High thermoelectric performance in two-dimensional graphyne sheets predicted by first-principles calculations

2015 ◽  
Vol 17 (35) ◽  
pp. 22872-22881 ◽  
Author(s):  
Xiaojian Tan ◽  
Hezhu Shao ◽  
Tianqi Hu ◽  
Guoqiang Liu ◽  
Jun Jiang ◽  
...  
Keyword(s):  
Transport Equation ◽  
Thermoelectric Properties ◽  
First Principles ◽  
Boltzmann Transport Equation ◽  
Equation Method ◽  
Thermoelectric Performance ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Boltzmann Transport

The thermoelectric properties of two-dimensional graphyne sheets are investigated by using first-principles calculations and the Boltzmann transport equation method.

Where Should We Look For High Zt Materials: Suggestions From Theory.

2000 ◽  
Vol 626 ◽  
Author(s):  
M. Fornari ◽  
D. J. Singh ◽  
I. I. Mazin ◽  
J. L. Feldman
Keyword(s):  
Thermal Conductivity ◽  
Electrical Conductivity ◽  
First Principles ◽  
Room Temperature ◽  
First Principles Calculations ◽  
High Electrical Conductivity ◽  
Bulk Materials ◽  
Low Thermal Conductivity ◽  
Computational Exploration ◽  
Single Material

ABSTRACTThe key challenges in discovering new high ZT thermoelectrics are understanding how the nearly contradictory requirements of high electrical conductivity, high thermopower and low thermal conductivity can be achieved in a single material and based on this identifying suitable compounds. First principles calculations provide a material specific microscopic window into the relevant properties and their origins. We illustrate the utility of the approach by presenting specific examples of compounds belonging to the class of skutterudites that are or are not good thermoelectrics along with the microscopic reasons. Based on our computational exploration we make a suggestion for achieving higher values of ZT at room temperature in bulk materials, namely n-type La(Ru,Rh)4Sb12 with high La-filling.

scholarly journals Electronic structure and thermal conductance of the MASnI3/Bi2Te3 interface: a first-principles study

2022 ◽  
Vol 12 (1) ◽  
Author(s):  
Masayuki Morimoto ◽  
Shoya Kawano ◽  
Shotaro Miyamoto ◽  
Koji Miyazaki ◽  
Shuzi Hayase ◽  
...  
Keyword(s):  
Thermal Conductivity ◽  
Composite Material ◽  
First Principles ◽  
High Performance ◽  
Thermal Conductance ◽  
Electronic States ◽  
Interface Structure ◽  
First Principles Calculations ◽  
Interfacial Thermal Conductance ◽  
Interface Structures

AbstractTo develop high-performance thermoelectric devices that can be created using printing technology, the interface of a composite material composed of MASnI3 and Bi2Te3, which individually show excellent thermoelectric performance, was studied based on first-principles calculations. The structural stability, electronic state, and interfacial thermal conductance of the interface between Bi2Te3 and MASnI3 were evaluated. Among the interface structure models, we found stable interface structures and revealed their specific electronic states. Around the Fermi energy, the interface structures with TeII and Bi terminations exhibited interface levels attributed to the overlapping electron densities for Bi2Te3 and MASnI3 at the interface. Calculation of the interfacial thermal conductance using the diffuse mismatch model suggested that construction of the interface between Bi2Te3 and MASnI3 could reduce the thermal conductivity. The obtained value was similar to the experimental value for the inorganic/organic interface.

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