High performance thermoelectric materials based on metal organic coordination polymers through first-principles band engineering

2018 ◽  
Vol 39 (31) ◽  
pp. 2582-2588 ◽  
Author(s):  
Jahanzeb Khan ◽  
Yunpeng Liu ◽  
Tianqi Zhao ◽  
Hua Geng ◽  
Wei Xu ◽  
...  
Keyword(s):  
Coordination Polymers ◽  
Thermoelectric Materials ◽  
First Principles ◽  
High Performance ◽  
Band Engineering ◽  
Metal Organic

scholarly journals Band engineering and rational design of high-performance thermoelectric materials by first-principles

2016 ◽  
Vol 2 (2) ◽  
pp. 114-130 ◽  
Author(s):  
Lili Xi ◽  
Jiong Yang ◽  
Lihua Wu ◽  
Jihui Yang ◽  
Wenqing Zhang
Keyword(s):  
Thermoelectric Materials ◽  
First Principles ◽  
High Performance ◽  
Rational Design ◽  
Band Engineering

Achieving high-performance p-type SmMg2Bi2 thermoelectric materials through band engineering and alloying effects

2020 ◽  
Vol 8 (31) ◽  
pp. 15760-15766 ◽  
Author(s):  
Udara Saparamadu ◽  
Xiaojian Tan ◽  
Jifeng Sun ◽  
Zhensong Ren ◽  
Shaowei Song ◽  
...  
Keyword(s):  
Power Generation ◽  
Thermoelectric Materials ◽  
High Performance ◽  
Promising Material ◽  
Band Engineering ◽  
P Type ◽  
Alloying Effects

P-type SmMg2Bi2, a new member of Bi-based 1-2-2 Zintl family, has been investigated and demonstrated to be a promising material for application in TE power generation.

Band engineering of high performance p-type FeNbSb based half-Heusler thermoelectric materials for figure of merit zT > 1

2015 ◽  
Vol 8 (1) ◽  
pp. 216-220 ◽  
Author(s):  
Chenguang Fu ◽  
Tiejun Zhu ◽  
Yintu Liu ◽  
Hanhui Xie ◽  
Xinbing Zhao
Keyword(s):  
Thermoelectric Materials ◽  
High Performance ◽  
Figure Of Merit ◽  
Heusler Compounds ◽  
Band Engineering ◽  
Engineering Approach ◽  
P Type

High performance p-type half-Heusler compounds FeNb1−xTixSb are developed via a band engineering approach and a record zT of 1.1 is achieved.

WSe2 Nanoribbons: New High-Performance Thermoelectric Materials

2016 ◽  
Author(s):  
Kai-Xuan Chen ◽  
Dong-Chuan Mo ◽  
Shu-Shen Lyu
Keyword(s):  
Edge Effect ◽  
Thermoelectric Materials ◽  
First Principles ◽  
High Performance ◽  
Figure Of Merit ◽  
Ballistic Transport ◽  
Dangling Bonds ◽  
Thermoelectric Figure ◽  
Enhancement Mechanism ◽  
Theoretical Evidence

In this work, we first systematically investigate the ballistic transport properties of armchair WSe2 nanoribbons by using first-principles method. An enhancement in thermoelectric figure of merit (ZT) is discovered from monolayer to nanoribbons. To explore the origin of the enhancement mechanism, H-passication is introduced into the systems to make a comparison. The introduction of H-passivation stabilizes the dangling bonds at the ribbon edge and reduces the enhancement. It comfirms our suspect that the enhancement may be contributed from the disorder edge effect owing to the existence of dangling bonds. Our work provides instructional theoretical evidence for the application of armchair WSe2 nanoribbons as promising thermoelectric materials. The enhancement mechanism of disorder edge effect can also highlight the exploration of achieving outstanding thermoelectric materials.

Discovery of High Performance Thermoelectric Chalcogenides Through First-Principles High-Throughput Screening

2021 ◽  
Author(s):  
Tao Fan ◽  
Artem R. Oganov
Keyword(s):  
Transport Properties ◽  
High Throughput ◽  
Thermoelectric Materials ◽  
First Principles ◽  
High Throughput Screening ◽  
High Performance ◽  
Energy Conversion Efficiency ◽  
High Energy ◽  
Energy And Environment ◽  
High Energy Conversion Efficiency

Searching for thermoelectric materials with high energy conversion efficiency is important to solve the energy and environment issues of our society. In this work, we studied the thermoelectric-related 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.

Engineering electronic band structure and thermoelectric performance of GeTe via lattice structure manipulation from first-principles

2021 ◽  
Author(s):  
Tianyu Wang ◽  
Chun Zhang ◽  
Jia-Yue Yang ◽  
Linhua Liu
Keyword(s):  
Band Structure ◽  
Thermoelectric Material ◽  
First Principles ◽  
High Performance ◽  
Figure Of Merit ◽  
Electronic Band Structure ◽  
Lattice Structure ◽  
Thermoelectric Performance ◽  
Electronic Band ◽  
Band Engineering

GeTe has become a high-performance thermoelectric material with a figure of merit (ZT) over two through alloying and band engineering strategies. Yet, the question on how to effective engineer electronic...

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...

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