Effects of Polytypism on the Thermoelectric Properties of Group-IV Semiconductor Nanowires: A Combination of Density Functional Theory and Boltzmann Transport Calculations

2017 ◽  
Vol 8 (2) ◽  
Author(s):  
Toru Akiyama ◽  
Takato Komoda ◽  
Kohji Nakamura ◽  
Tomonori Ito
Keyword(s):  
Density Functional Theory ◽  
Thermoelectric Properties ◽  
Density Functional ◽  
Semiconductor Nanowires ◽  
Group Iv ◽  
Boltzmann Transport ◽  
Functional Theory ◽  
Group Iv Semiconductor

scholarly journals Electronic, optical and thermoelectric properties of Fe2ZrP compound determined via first-principles calculations

RSC Advances ◽  
2019 ◽  
Vol 9 (44) ◽  
pp. 25900-25911 ◽  
Author(s):  
Esmaeil Pakizeh ◽  
Jaafar Jalilian ◽  
Mahnaz Mohammadi
Keyword(s):  
Density Functional Theory ◽  
Thermoelectric Properties ◽  
First Principles ◽  
Density Functional ◽  
Transport Theory ◽  
First Principles Calculations ◽  
Boltzmann Transport ◽  
Functional Theory ◽  
Boltzmann Transport Theory ◽  
The Density Functional Theory

In this study, based on the density functional theory and semi-classical Boltzmann transport theory, we investigated the structural, thermoelectric, optical and phononic properties of the Fe2ZrP compound.

Hybrid functional calculations of electronic and thermoelectric properties of GaS, GaSe, and GaTe monolayers

2018 ◽  
Vol 20 (45) ◽  
pp. 28575-28582 ◽  
Author(s):  
Bhagwati Prasad Bahuguna ◽  
L. K. Saini ◽  
Rajesh O. Sharma ◽  
Brajesh Tiwari
Keyword(s):  
Density Functional Theory ◽  
Transport Equation ◽  
Thermoelectric Properties ◽  
First Principles ◽  
Density Functional ◽  
Boltzmann Transport Equation ◽  
Boltzmann Transport ◽  
Hybrid Functional ◽  
Functional Theory

We have investigated the structural, electronic and thermoelectric properties of GaS, GaSe and GaTe monolayers based on the first-principles approach by using density functional theory and the semi-classical Boltzmann transport equation.

scholarly journals Enhanced mechanism of thermoelectric performance of Bi2Se3 using density functional theory

2020 ◽  
Vol 9 (3) ◽  
Author(s):  
Muhammad Zamir Mohyedin ◽  
Mohamad Fariz Mohamad Taib ◽  
Afiq Radzwan ◽  
M. Mustaffa ◽  
Amiruddin Shaari ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Effective Mass ◽  
Thermoelectric Properties ◽  
Density Of States ◽  
Power Factor ◽  
Figure Of Merit ◽  
Density Functional ◽  
Thermoelectric Performance ◽  
Boltzmann Transport ◽  
Functional Theory

Abstract Good thermoelectric performance is being sought to face major problems related to energy, especially in the concern of the usage of energy on environmental impact. In this work, we investigate the underlying mechanism to enhance the thermoelectric performance of bismuth selenide (Bi2Se3) by employing density functional theory (DFT) followed by the Boltzmann transport equation under relaxation time approximation. The structural, electronic, and thermoelectric properties were calculated and analyzed. From the analysis of combined results of thermoelectric properties and electronic properties as the function of the Fermi level, we found that the power factor of Bi2Se3 is improved by increasing electrical conductivity that contributed by the large density of states and light effective mass of charge carriers. The figure of merit, on the other hand, is enhanced by increasing Seebeck coefficient that contributed by heavy effective mass and decreasing thermal conductivity that contributed by low density of states. We also found that both power factor and figure of merit can be improved through n-type doping at 300 K and p-type doping at higher temperature (400 K and 500 K).

Thermoelectric properties of hydrogenated Sn2Bi monolayer under mechanical strain: a DFT approach

2020 ◽  
Vol 22 (40) ◽  
pp. 23246-23257
Author(s):  
Mohammad Ali Mohebpour ◽  
Sahar Izadi Vishkayi ◽  
Meysam Bagheri Tagani
Keyword(s):  
Density Functional Theory ◽  
Transport Equation ◽  
Thermoelectric Properties ◽  
Density Functional ◽  
Density Functional Theory Calculation ◽  
Mechanical Strain ◽  
Boltzmann Transport Equation ◽  
Boltzmann Transport ◽  
Functional Theory ◽  
Theory Calculation

We performed a density functional theory calculation combined with the semiclassical Boltzmann transport equation to investigate the thermoelectric properties of the stabilized Sn2Bi monolayer.

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