First-principle investigation on the thermoelectric properties of XCoGe (X = V, Nb, and Ta) half-Heusler compounds

2022 ◽  
Vol 140 ◽  
pp. 106387
Author(s):  
Xilin Xiong ◽  
Rundong Wan ◽  
Zhengfu Zhang ◽  
Ying Lei ◽  
Guocai Tian
Keyword(s):  
Thermoelectric Properties ◽  
First Principle ◽  
Heusler Compounds

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.

The first-principle study of mechanical, optoelectronic and thermoelectric properties of CsGeBr3 and CsSnBr3 perovskites

2019 ◽  
Vol 6 (4) ◽  
pp. 045901 ◽  
Author(s):  
Q Mahmood ◽  
M Yaseen ◽  
M Hassan ◽  
M S Rashid ◽  
Iskander Tlili ◽  
...  
Keyword(s):  
Thermoelectric Properties ◽  
First Principle

The first-principle study of mechanical, optical and thermoelectric properties of SnZrO3 and SnHfO3 for renewable energy applications

2019 ◽  
Vol 292 ◽  
pp. 17-23 ◽  
Author(s):  
Q. Mahmood ◽  
Bakhtiar Ul Haq ◽  
M. Yaseen ◽  
Shahid M. Ramay ◽  
Muhammad Gul Bahar Ashiq ◽  
...  
Keyword(s):  
Renewable Energy ◽  
Thermoelectric Properties ◽  
First Principle ◽  
Energy Applications
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