scholarly journals Electronic structure and Thermoelectric Properties of Hybrid Organic-Inorganic Perovskites [NH3-(CH2)3-COOH]2CdCl4

2021 ◽  
Vol 22 (4) ◽  
pp. 750-755
Author(s):  
Elmustafa Ouaaka ◽  
Said Kassou ◽  
Mahmoud Ettakni ◽  
Salaheddine Sayouri ◽  
Ahmed Khmou ◽  
...  
Keyword(s):  
Thermal Conductivity ◽  
Electronic Structure ◽  
Figure Of Merit ◽  
First Principle ◽  
Generalized Gradient ◽  
Principle Calculation ◽  
First Principle Calculation ◽  
Generalized Gradient Approximation ◽  
Thermoelectric Characteristic ◽  
Good Agreement

In this work, we conducted the first principle calculation of electronic structure and transport properties of [NH3-(CH2)3-COOH]2CdCl4 (Acid-Cd). The generalized gradient approximation is used in structural optimization and electronic structure. The theoretical band gap value found is in good agreement with experimental. Electronic thermal conductivity, electrical conductivity, Seebeck coefficient (S) and figure of merit (ZT) have been calculated using semi-local Boltzmann theory to predict the thermoelectric characteristic of the studied materials.

First Principle Calculation of Electronic Structure and Optical Properties of ZnNb2-xTaxO6 (x=0-2.0)

2020 ◽  
Vol 41 (1) ◽  
pp. 38-47
Author(s):  
闫宇星 YAN Yu-xing ◽  
汪 帆 WANG Fan ◽  
李付绍 LI Fu-shao ◽  
张珏璇 ZHANG Jue-xuan ◽  
王红成 WANG Hong-chen ◽  
...  
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
First Principle ◽  
Principle Calculation ◽  
First Principle Calculation

Electronic structure and thermoelectric properties of Bi 2-x Sb x Te 3 (x = 0, 0.33, 0.67) by first principle calculation

2018 ◽  
Vol 5 (6) ◽  
pp. 14150-14154
Author(s):  
S. Ruamruk ◽  
K. Singsoog ◽  
P. Pilasuta ◽  
S. Paengson ◽  
W. Namhongsa ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Thermoelectric Properties ◽  
First Principle ◽  
Principle Calculation ◽  
First Principle Calculation

First Principle Calculation of The Electronic Structure and Optical Properties of Rh-doped Ru2Si3Semiconductors

2012 ◽  
Vol 33 (9) ◽  
pp. 960-965
Author(s):  
崔冬萌 CUI Dong-meng ◽  
贾锐 JIA Rui ◽  
谢泉 XIE Quan ◽  
赵珂杰 ZHAO Ke-jie
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
First Principle ◽  
Principle Calculation ◽  
First Principle Calculation

scholarly journals Lattice thermal conductivity of borophene from first principle calculation

2017 ◽  
Vol 7 (1) ◽  
Author(s):  
Huaping Xiao ◽  
Wei Cao ◽  
Tao Ouyang ◽  
Sumei Guo ◽  
Chaoyu He ◽  
...  
Keyword(s):  
Thermal Conductivity ◽  
Lattice Thermal Conductivity ◽  
First Principle ◽  
Principle Calculation ◽  
First Principle Calculation

Effect of Al substitution on Thermoelectric Performance of CuInTe2 compounds

2015 ◽  
Vol 1735 ◽  
Author(s):  
Chuandeng Hu ◽  
Kunling Peng ◽  
Guiwen Wang ◽  
Lijie Guo ◽  
Guoyu Wang ◽  
...  
Keyword(s):  
Transport Properties ◽  
Figure Of Merit ◽  
Phonon Scattering ◽  
First Principle ◽  
Principle Calculation ◽  
First Principle Calculation ◽  
Al Substitution ◽  
Plasma Sintering ◽  
Spark Plasma ◽  
Grain Surface

ABSTRACTThermoelectric CuIn1-xAlxTe2 compounds (x=0, 0.05, 0.1, 0.15, 0.50) have been synthesized by solid state reaction followed by spark plasma sintering. The influence of Al substitution on electrical and thermal transport properties has been investigated in the CuInTe2 compounds. It was found that the Seebeck coefficient and electrical conductivity is reduced by isovalent replacement of In with Al. Our first principle calculation indicates Al substitution leads to the widen band gap, the reduction in the number of degeneracy of valence band and the effective mass. Furthermore, a large reduction in thermal conductivity is achieved through the enhanced phonon scattering via point defect as well as the nano-sized particles observed between grain boundaries and on the grain surface. In spite of the reduced charge transport properties, an improved figure-of- merit ZT is achieved, reaching 0.8 at 800 K, 33% higher in comparison to the pure CuInTe2 compound.

The electronic structure of polymeric complex Co(thiazole)2Cl2 studied by first-principle calculation

2006 ◽  
Vol 360 (2) ◽  
pp. 380-383 ◽  
Author(s):  
Y.S. Zhang ◽  
K.L. Yao ◽  
Z.L. Liu ◽  
L.H. Yu ◽  
X.L. Wang ◽  
...  
Keyword(s):  
Electronic Structure ◽  
First Principle ◽  
Polymeric Complex ◽  
Principle Calculation ◽  
First Principle Calculation
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