High pressure effect on the electronic structure and thermoelectric properties of BiCuSeO: first-principles calculations

RSC Advances ◽  
2014 ◽  
Vol 4 (97) ◽  
pp. 54819-54825 ◽  
Author(s):  
Daifeng Zou ◽  
Yunya Liu ◽  
Shuhong Xie ◽  
Jianguo Lin ◽  
Hairong Zheng ◽  
...  
Keyword(s):  
High Pressure ◽  
Electronic Structure ◽  
Thermoelectric Properties ◽  
First Principles ◽  
Pressure Effect ◽  
First Principles Calculations ◽  
High Pressure Effect

scholarly journals High pressure effect on structure, electronic structure, and thermoelectric properties of MoS2

2013 ◽  
Vol 113 (1) ◽  
pp. 013709 ◽  
Author(s):  
Huaihong Guo ◽  
Teng Yang ◽  
Peng Tao ◽  
Yong Wang ◽  
Zhidong Zhang
Keyword(s):  
High Pressure ◽  
Electronic Structure ◽  
Thermoelectric Properties ◽  
Pressure Effect ◽  
High Pressure Effect

The electronic structure and thermoelectric properties of BiTl9Te6 and SbTl9Te6: First-principles calculations

2015 ◽  
Vol 118 (23) ◽  
pp. 235703 ◽  
Author(s):  
Li Bin Guo ◽  
Lingyun Ye ◽  
Yuan Xu Wang ◽  
Jue Ming Yang ◽  
Yu Li Yan ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Thermoelectric Properties ◽  
First Principles ◽  
First Principles Calculations

First-principles study of the electronic structure and thermoelectric properties of LaOBiCh2 (Ch=S, Se)

2017 ◽  
Vol 31 (29) ◽  
pp. 1750265 ◽  
Author(s):  
Guangtao Wang ◽  
Dongyang Wang ◽  
Xianbiao Shi ◽  
Yufeng Peng
Keyword(s):  
Electronic Structure ◽  
Thermoelectric Properties ◽  
First Principles ◽  
Electronic Structures ◽  
Figure Of Merit ◽  
Transport Theory ◽  
First Principles Calculations ◽  
Boltzmann Transport ◽  
Boltzmann Transport Theory ◽  
Better Than

We studied the crystal and electronic structures of LaOBiSSe and LaOBiSeS using first-principles calculations and confirmed that the LaOBiSSe (S atoms on the top of BiCh2 layer and Se atoms in the inner of it) is the stable structure. Then we calculate the thermoelectric properties of LaOBiSSe using the standard Boltzmann transport theory. The in-plane thermoelectric performance are better than that along the c-axis in this n-type material. The in-plane power factor [Formula: see text] of n-type LaOBiSSe is as high as 12 [Formula: see text]W/cmK2 at 900 K with figure of merit ZT = 0.53 and [Formula: see text]. The ZT maximum appears around [Formula: see text] in a wide temperature region. The results indicate that LaOBiSSe is a 2D material with good thermal performance in n-type doping.

Comparative studies of the electronic structure and thermoelectric properties in orthorhombic and tetragonal BaCu2Se2 by first-principles calculations

RSC Advances ◽  
2016 ◽  
Vol 6 (65) ◽  
pp. 60717-60722
Author(s):  
Daifeng Zou ◽  
Hairong Zheng ◽  
Jiangyu Li
Keyword(s):  
Electronic Structure ◽  
Thermoelectric Properties ◽  
First Principles ◽  
Comparative Studies ◽  
Thermoelectric Performance ◽  
First Principles Calculations

Results show that the thermoelectric performance of tetragonal β-BaCu2Se2 is superior to orthorhombic α-BaCu2Se2.

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