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.

Computational Revolutions in Lattice Thermal Conductivity

2021 ◽  
Vol 324 ◽  
pp. 181-187
Author(s):  
Lahiruni Isurika Ranasinghe ◽  
Chung Hao Hsu
Keyword(s):  
Thermal Conductivity ◽  
Lattice Dynamics ◽  
Lattice Thermal Conductivity ◽  
Computational Approach ◽  
Semiconductor Materials ◽  
First Principle ◽  
Boltzmann Transport ◽  
Semiconducting Materials ◽  
Principle Calculation ◽  
First Principle Calculation

Understanding and controlling the phonon, the dominant heat carrier of semiconductor materials, is essential to developing a wide variety of applications. This article studies the theoretical and computational approach of the calculation of lattice thermal conductivity of semiconducting materials. Despite having different methods to calculate the lattice thermal conductivity, first-principle estimates predict more accurately in most applications. This motivates to present the descriptive explanation on first-principle calculation with the combination of lattice dynamics and Boltzmann transport equation. Finally, we summarized an overview of the recent achievements and opportunities.

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 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

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.

scholarly journals First-Principle Calculation of High Absorption-TlGaTe2 for Photovoltaic Application

Materials ◽  
2019 ◽  
Vol 12 (17) ◽  
pp. 2667
Author(s):  
Murugesan Rasukkannu ◽  
Dhayalan Velauthapillai ◽  
Ponniah Vajeeston
Keyword(s):  
Band Gap ◽  
Functional Model ◽  
Visible Region ◽  
Potential Candidate ◽  
First Principle ◽  
Hybrid Functional ◽  
First Principle Calculation ◽  
Photovoltaic Application ◽  
Direct Band ◽  
Indirect Band Gap

We use first-principle calculations based on hybrid functional and the Bethe-Salpeter equation method to investigate the electronic and optical properties of dichalcogenide TlGaTe2. Based on theoretical studies, TlGaTe2 has until recently been considered as an indirect band gap material, however; by employing more accurate hybrid functional model, we showed that although TlGaTe2 has an indirect band gap of 1.109 eV, it also exhibits a fundamental direct band gap of 1.129 eV. Our finding was further confirmed by the optical studies on TlGaTe2, which show that the absorption peak is registered at a photon energy of 1.129 eV. It was also shown that TlGaTe2 has high optical absorption peaks in the visible region. Based on phonon and elastic constant calculations, it was shown that TlGaTe2 is dynamically and mechanically stable. Our findings show that TlGaTe2 is a potential candidate for photovoltaic application.

Sign in / Sign up

Export Citation Format

Share Document