scholarly journals Investigation of thermoelectric properties of magnetic insulator FeRuTiSi using first principle calculation

2020 ◽  
Author(s):  
Saurabh Singh ◽  
Shubham Singh ◽  
Nitinkumar Bijewar ◽  
Ashish Kumar
Keyword(s):  
Thermoelectric Properties ◽  
First Principle ◽  
Principle Calculation ◽  
First Principle Calculation ◽  
Magnetic Insulator

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

scholarly journals Computational Envision of Structural, Electronic, Mechanical and Thermoelectric Properties of PdXSn (X=Zr, Hf) half Heusler compounds

2022 ◽  
Author(s):  
Bindu Rani ◽  
Aadil Wani ◽  
Utkir Sharopov ◽  
Kulwinder Kaur ◽  
Shobhna Dhiman
Keyword(s):  
Band Gap ◽  
Thermoelectric Properties ◽  
Lattice Thermal Conductivity ◽  
First Principle ◽  
Heusler Compounds ◽  
Boltzmann Transport ◽  
Principle Calculation ◽  
First Principle Calculation ◽  
Good Thermal Stability ◽  
Indirect Band Gap

Half heusler compounds have gained attention due to their excellent properties and good thermal stability. In this paper, using first principle calculation and Boltzmann transport equation, we have investigated structural, electronic, mechanical and thermoelectric properties of PdXSn (X=Zr,Hf) half Heusler materials. These materials are indirect band gap semiconductors with band gap of 0.52 (0.44) for PdZrSn (PdHfSn). Calculations of elastic and phonon characteristics show that both materials are mechanically and dynamically stable. At 300K the magnitude of lattice thermal conductivity observed for PdZrSn is 15.16 W/mK and 9.53 W/mK for PdHfSn. The highest ZT value for PdZrSn and PdHfSn is 0.32 and 0.4 respectively.

scholarly journals First-Principle Study on p-n Control of PEDOT-Based Thermoelectric Materials by PTSA Doping

Polymers ◽  
2021 ◽  
Vol 13 (20) ◽  
pp. 3518
Author(s):  
Hideki Arimatsu ◽  
Yuki Osada ◽  
Ryo Takagi ◽  
Takuya Fujima
Keyword(s):  
Thermoelectric Properties ◽  
Thermoelectric Material ◽  
Electromotive Force ◽  
First Principle ◽  
Density Of State ◽  
Large Power ◽  
Thermal Electromotive Force ◽  
Principle Calculation ◽  
First Principle Calculation ◽  
P Type

PEDOT:Tos, a PSS-free PEDOT-based material, is a promising possible organic thermoelectric material for a practical conversion module because the material reportedly has a large power factor. However, since PEDOT:Tos is mainly reported to be a p-type thermoelectric material, the development of PSS-free PEDOT with n-type thermoelectric properties is desirable. Thus, in order to search for PSS-free PEDOT with n-type thermoelectric properties, we investigated the doping concentration of PTSA dependence of the thermoelectric property using the first-principle calculation. The band structure and the density of state indicated that the n-type thermal electromotive force was attributed to the electrons’ large effective mass. Such electrons were produced thanks to the binding of the dopant PTSA to the benzene ring. The contribution of the electron to the Seebeck coefficient increased with increasing PTSA doping concentrations.

A combined study of thermodynamic and first-principle calculation for single bond energy of Cu clusters

2019 ◽  
Vol 125 (9) ◽  
pp. 094302
Author(s):  
H. Li ◽  
H. N. Du ◽  
X. W. He ◽  
Y. Y. Shen ◽  
H. X. Zhang ◽  
...  
Keyword(s):  
Bond Energy ◽  
First Principle ◽  
Single Bond ◽  
Principle Calculation ◽  
First Principle Calculation

First-Principle Calculation on Misfit Layered Cobaltite and La-Doped Series

2013 ◽  
Vol 652-654 ◽  
pp. 554-558
Author(s):  
Xin Min Min ◽  
Xuchao Wang
Keyword(s):  
Thermoelectric Property ◽  
Variation Method ◽  
First Principle ◽  
Direct Relation ◽  
Discrete Variation ◽  
Principle Calculation ◽  
First Principle Calculation ◽  
Binary Oxides ◽  
La Doped ◽  
Layered Cobaltite

The relations between electronic structure and thermoelectric property of misfit layered cobaltite of Ca3Co4O9 and La-doped series are studied from the calculation by density function and discrete variation method (DFT-DVM). The highest valence band (HVB) and the lowest conduction band (LCB) near Fermi level are only mainly from O 2p and Co 3d in Ca2CoO3 layer. Therefore, the semiconductor, or thermoelectric property of Ca3Co4O9 should be mainly from Ca2CoO3 layer, but have no direct relation to the CoO2 layer, which is consistent with that binary oxides hardly have thermoelectric property, but trinary oxide compounds have quite good thermoelectric property. With the amount of La-doped increase, the gap between HVB and LCB firstly decrease, then reaches the minimum, finally increase. The gap affects the thermoelectric property. Therefore, there is a best amount of Na-doped to improve thermoelectric property, which is consistent with the experiment.

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