Ab Initio-Based Band Engineering and Rational Design of Thermoelectric Materials

2017 ◽  
pp. 161-184 ◽  
Author(s):  
Jiong Yang ◽  
Xun Shi ◽  
Wenqing Zhang ◽  
Lidong Chen ◽  
Jihui Yang
Keyword(s):  
Ab Initio ◽  
Thermoelectric Materials ◽  
Rational Design ◽  
Band Engineering

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

scholarly journals Conduction Band Engineering of Half-Heusler Thermoelectrics Using Orbital Chemistry

2022 ◽  
Author(s):  
Shuping Guo ◽  
Shashwat Anand ◽  
Madison K. Brod ◽  
Yongsheng Zhang ◽  
G. Jeffrey Snyder
Keyword(s):  
Electronic Properties ◽  
Valence Band ◽  
Conduction Band ◽  
Thermoelectric Materials ◽  
Band Engineering

Semiconducting half-Heusler (HH, XYZ) phases are promising thermoelectric materials owing to their versatile electronic properties. Because the valence band of half-Heusler phases benefits from the valence band extrema at several...

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 and charge separation in the Mo1−xWxS2/TiO2heterostructure by alloying: first principle prediction

RSC Advances ◽  
2015 ◽  
Vol 5 (36) ◽  
pp. 28460-28466 ◽  
Author(s):  
M. Faraji ◽  
M. Sabzali ◽  
S. Yousefzadeh ◽  
N. Sarikhani ◽  
A. Ziashahabi ◽  
...  
Keyword(s):  
Boundary Conditions ◽  
Ab Initio ◽  
Electronic Properties ◽  
Charge Separation ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Periodic Boundary ◽  
Periodic Boundary Conditions ◽  
First Principle ◽  
Band Engineering

The composition dependent electronic properties of the Mo1−xWxS2monolayer deposited over a TiO2(110) substrate were investigated based onab initiodensity functional calculations by applying periodic boundary conditions.

Modular, Homochiral, Porous Coordination Polymers: Rational Design, Enantioselective Guest Exchange Sorption and Ab Initio Calculations of Host-Guest Interactions

2010 ◽  
Vol 16 (34) ◽  
pp. 10348-10356 ◽  
Author(s):  
Danil N. Dybtsev ◽  
Maxim P. Yutkin ◽  
Denis G. Samsonenko ◽  
Vladimir P. Fedin ◽  
Alexey L. Nuzhdin ◽  
...  
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Coordination Polymers ◽  
Rational Design ◽  
Porous Coordination Polymers

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.

Thermoelectric Materials: Band Engineering of Thermoelectric Materials (Adv. Mater. 46/2012)

2012 ◽  
Vol 24 (46) ◽  
pp. 6124-6124 ◽  
Author(s):  
Yanzhong Pei ◽  
Heng Wang ◽  
G. J. Snyder
Keyword(s):  
Thermoelectric Materials ◽  
Band Engineering
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