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.

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 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.

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 Thermoelectric characteristics of X$$_2$$YH$$_2$$ monolayers (X=Si, Ge; Y=P, As, Sb, Bi): a first-principles study

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Mohammad Ali Mohebpour ◽  
Shobair Mohammadi Mozvashi ◽  
Sahar Izadi Vishkayi ◽  
Meysam Bagheri Tagani
Keyword(s):  
Thermoelectric Materials ◽  
First Principles ◽  
Material Science ◽  
Figure Of Merit ◽  
Density Functional ◽  
Room Temperature ◽  
Boltzmann Transport Equation ◽  
Boltzmann Transport ◽  
Functional Theory ◽  
The Density Functional Theory

AbstractEver since global warming emerged as a serious issue, the development of promising thermoelectric materials has been one of the main hot topics of material science. In this work, we provide an in-depth understanding of the thermoelectric properties of X$$_2$$ 2 YH$$_2$$ 2 monolayers (X=Si, Ge; Y=P, As, Sb, Bi) using the density functional theory combined with the Boltzmann transport equation. The results indicate that the monolayers have very low lattice thermal conductivities in the range of 0.09−0.27 Wm$$^{-1}$$ - 1 K$$^{-1}$$ - 1 at room temperature, which are correlated with the atomic masses of primitive cells. Ge$$_2$$ 2 PH$$_2$$ 2 and Si$$_2$$ 2 SbH$$_2$$ 2 possess the highest mobilities for hole (1894 cm$$^2$$ 2 V$$^{-1}$$ - 1 s$$^{-1}$$ - 1 ) and electron (1629 cm$$^2$$ 2 V$$^{-1}$$ - 1 s$$^{-1}$$ - 1 ), respectively. Si$$_2$$ 2 BiH$$_2$$ 2 shows the largest room-temperature figure of merit, $$ZT=2.85$$ Z T = 2.85 in the n-type doping ( $$\sim 3\times 10^{12}$$ ∼ 3 × 10 12  cm$$^{-2}$$ - 2 ), which is predicted to reach 3.49 at 800 K. Additionally, Si$$_2$$ 2 SbH$$_2$$ 2 and Si$$_2$$ 2 AsH$$_2$$ 2 are found to have considerable ZT values above 2 at room temperature. Our findings suggest that the mentioned monolayers are more efficient than the traditional thermoelectric materials such as Bi$$_2$$ 2 Te$$_3$$ 3 and stimulate experimental efforts for novel syntheses and applications.

The Damping Term, from First Principles

2017 ◽  
Author(s):  
Olle Eriksson ◽  
Anders Bergman ◽  
Lars Bergqvist ◽  
Johan Hellsvik
Keyword(s):  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
Spin Dynamics ◽  
Damping Term ◽  
Functional Theory ◽  
Basic Principles ◽  
Sham Equation ◽  
Damping Parameter ◽  
Simulation Cell

In the previous chapters we described the basic principles of density functional theory, gave examples of how accurate it is to describe static magnetic properties in general, and derived from this basis the master equation for atomistic spin-dynamics; the SLL (or SLLG) equation. However, one term was not described in these chapters, namely the damping parameter. This parameter is a crucial one in the SLL (or SLLG) equation, since it allows for energy and angular momentum to dissipate from the simulation cell. The damping parameter can be evaluated from density functional theory, and the Kohn-Sham equation, and it is possible to determine its value experimentally. This chapter covers in detail the theoretical aspects of how to calculate theoretically the damping parameter. Chapter 8 is focused, among other things, on the experimental detection of the damping, using ferromagnetic resonance.

scholarly journals Electron-phonon interaction in In-induced √7 ×√3 structures on Si(111) from first-principles

2021 ◽  
Author(s):  
I. Yu. Sklyadneva ◽  
Rolf Heid ◽  
Pedro Miguel Echenique ◽  
Evgueni Chulkov
Keyword(s):  
Density Functional Theory ◽  
Double Layer ◽  
First Principles ◽  
Linear Response ◽  
Density Functional ◽  
Single Layer ◽  
Phonon Interaction ◽  
Functional Theory ◽  
Electron Phonon Interaction ◽  
The Density Functional Theory

Electron-phonon interaction in the Si(111)-supported rectangular √(7 ) ×√3 phases of In is investigated within the density-functional theory and linear-response. For both single-layer and double-layer √(7 ) ×√3 structures, it...

Adsorption of the Gas Molecules (NH3, C2H6O, C3H6O, CO, H2S) on noble metal (Ag, Au, Pt, Pd, Ru)–Doped MoSe2 Monolayer: A First-Principles Study

2021 ◽  
Author(s):  
Lanjuan Zhou ◽  
Sujing Yu ◽  
Yan Yang ◽  
Qi Li ◽  
Tingting Li ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Noble Metal ◽  
First Principles ◽  
Density Functional ◽  
Noble Metals ◽  
Gas Sensing ◽  
Functional Theory ◽  
First Principles Study ◽  
Gas Molecules ◽  
Sensing Performance

In this paper, the effects of five noble metals (Au, Pt, Pd, Ag, Ru) doped MoSe2 on improving gas sensing performance were predicted through density functional theory (DFT) based on...

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