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.

The first-principles and BTE investigation of phonon transport in 1T-TiSe2

2021 ◽  
Author(s):  
Zhao-Liang Wang ◽  
Guofu Chen ◽  
Xiaoliang Zhang ◽  
Dawei Tang
Keyword(s):  
Density Functional Theory ◽  
Transport Equation ◽  
First Principles ◽  
Density Functional ◽  
Boltzmann Transport Equation ◽  
Phonon Transport ◽  
Boltzmann Transport ◽  
Functional Theory

Through the first-principles density functional theory and the phonon Boltzmann transport equation, we investigated the phonon transport characteristics inside 1T-TiSe2.

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.

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.

scholarly journals Ultralow and anisotropic thermal conductivity in semiconductor As2Se3

2018 ◽  
Vol 20 (3) ◽  
pp. 1809-1816 ◽  
Author(s):  
Robert L. González-Romero ◽  
Alex Antonelli ◽  
Anderson S. Chaves ◽  
Juan J. Meléndez
Keyword(s):  
Thermal Conductivity ◽  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
Lattice Thermal Conductivity ◽  
Boltzmann Transport Equation ◽  
First Principles Calculations ◽  
Boltzmann Transport ◽  
Functional Theory ◽  
Anisotropic Thermal Conductivity

An ultralow lattice thermal conductivity of 0.14 W m−1 K−1 along the b⃑ axis of As2Se3 single crystals was obtained at 300 K by first-principles calculations involving density functional theory and the resolution of the Boltzmann transport equation.

scholarly journals Designing an active Ta3N5 photocatalyst for H2 and O2 evolution reactions by specific exposed facet engineering: a first-principles study

2020 ◽  
Vol 22 (18) ◽  
pp. 10295-10304 ◽  
Author(s):  
Moussab Harb ◽  
Luigi Cavallo ◽  
Jean-Marie Basset
Keyword(s):  
Density Functional Theory ◽  
Water Splitting ◽  
First Principles ◽  
Density Functional ◽  
O2 Evolution ◽  
Hybrid Functional ◽  
Functional Theory ◽  
Native Defects ◽  
Exposed Facet ◽  
Exposed Facets

The effects of native defects and exposed facets on the thermodynamic stability and photocatalytic characteristics of Ta3N5 for water splitting are studied by applying accurate quantum computations on the basis of density functional theory (DFT) with the range-separated hybrid functional (HSE06).

scholarly journals High thermoelectric performance of the distorted bismuth(110) layer

2016 ◽  
Vol 18 (26) ◽  
pp. 17373-17379 ◽  
Author(s):  
L. Cheng ◽  
H. J. Liu ◽  
J. Zhang ◽  
J. Wei ◽  
J. H. Liang ◽  
...  
Keyword(s):  
Transport Equation ◽  
Thermoelectric Properties ◽  
First Principles ◽  
Boltzmann Transport Equation ◽  
Thermoelectric Performance ◽  
First Principles Calculations ◽  
Boltzmann Transport

The thermoelectric properties of the distorted bismuth(110) layer are investigated using first-principles calculations combined with the Boltzmann transport equation for both electrons and phonons.

High thermoelectric performance in two-dimensional graphyne sheets predicted by first-principles calculations

2015 ◽  
Vol 17 (35) ◽  
pp. 22872-22881 ◽  
Author(s):  
Xiaojian Tan ◽  
Hezhu Shao ◽  
Tianqi Hu ◽  
Guoqiang Liu ◽  
Jun Jiang ◽  
...  
Keyword(s):  
Transport Equation ◽  
Thermoelectric Properties ◽  
First Principles ◽  
Boltzmann Transport Equation ◽  
Equation Method ◽  
Thermoelectric Performance ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Boltzmann Transport

The thermoelectric properties of two-dimensional graphyne sheets are investigated by using first-principles calculations and the Boltzmann transport equation method.

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