Thermoelectric properties of organic charge transfer salts from first-principle investigations: Role of molecular packing and triiodide anions

2022 ◽  
Author(s):  
Yishan Wang ◽  
Meng Zhao ◽  
Hu Zhao ◽  
Shuzhou Li ◽  
Jia Zhu ◽  
...  
Keyword(s):  
Charge Transfer ◽  
First Principles ◽  
Transport Theory ◽  
Deformation Potential ◽  
First Principles Calculations ◽  
Boltzmann Transport ◽  
Boltzmann Transport Theory ◽  
Charge Transfer Salts ◽  
Deformation Potential Theory

The potency of charge transfer (CT) salts in thermoelectric (TE) applications based on (5-CNB-EDT-TTF)4I3 is systematically explored by first-principles calculations combined with Boltzmann transport theory and deformation potential theory, focusing...

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.

Oxide Thermoelectrics

2007 ◽  
Vol 1044 ◽  
Author(s):  
David Joseph Singh
Keyword(s):  
First Principles ◽  
Transport Theory ◽  
Point Of View ◽  
First Principles Calculations ◽  
Boltzmann Transport ◽  
Oxide Thermoelectrics ◽  
Seebeck Coefficients ◽  
Boltzmann Transport Theory ◽  
Strong Hybridization ◽  
Narrow Bands

AbstractThermoelectricity in oxides, especially NaxCoO2 and related materials, is discussed from the point of view of first principles calculations and Boltzmann transport theory. The electronic structure of this material is exceptional in that it has a combination of very narrow bands and strong hybridization between metal d states and ligand p states. As shown within the framework of conventional Boltzmann transport theory, this leads to high Seebeck coefficients even at metallic carrier densities. This suggests a strategy of searching for other narrow band oxides that can be doped metallic with mobile carriers. Some possible avenues for finding such materials are suggested.

A supercell approach to the doping effect on the thermoelectric properties of SnSe

2015 ◽  
Vol 17 (44) ◽  
pp. 29647-29654 ◽  
Author(s):  
Yasumitsu Suzuki ◽  
Hisao Nakamura
Keyword(s):  
Thermoelectric Properties ◽  
First Principles ◽  
Transport Theory ◽  
Doping Effect ◽  
First Principles Calculations ◽  
Boltzmann Transport ◽  
Tin Selenide ◽  
Boltzmann Transport Theory

We study the thermoelectric properties of tin selenide (SnSe) by using first-principles calculations coupled with the Boltzmann transport theory.

First-principles study of the electronic structure and thermoelectric properties of LaOBiCh2 (Ch=S, Se)

2017 ◽  
Vol 31 (29) ◽  
pp. 1750265 ◽  
Author(s):  
Guangtao Wang ◽  
Dongyang Wang ◽  
Xianbiao Shi ◽  
Yufeng Peng
Keyword(s):  
Electronic Structure ◽  
Thermoelectric Properties ◽  
First Principles ◽  
Electronic Structures ◽  
Figure Of Merit ◽  
Transport Theory ◽  
First Principles Calculations ◽  
Boltzmann Transport ◽  
Boltzmann Transport Theory ◽  
Better Than

We studied the crystal and electronic structures of LaOBiSSe and LaOBiSeS using first-principles calculations and confirmed that the LaOBiSSe (S atoms on the top of BiCh2 layer and Se atoms in the inner of it) is the stable structure. Then we calculate the thermoelectric properties of LaOBiSSe using the standard Boltzmann transport theory. The in-plane thermoelectric performance are better than that along the c-axis in this n-type material. The in-plane power factor [Formula: see text] of n-type LaOBiSSe is as high as 12 [Formula: see text]W/cmK2 at 900 K with figure of merit ZT = 0.53 and [Formula: see text]. The ZT maximum appears around [Formula: see text] in a wide temperature region. The results indicate that LaOBiSSe is a 2D material with good thermal performance in n-type doping.

scholarly journals Bilayer MSe2 (M = Zr, Hf) as promising two-dimensional thermoelectric materials: a first-principles study

RSC Advances ◽  
2019 ◽  
Vol 9 (22) ◽  
pp. 12394-12403 ◽  
Author(s):  
Peng Yan ◽  
Guo-ying Gao ◽  
Guang-qian Ding ◽  
Dan Qin
Keyword(s):  
Thin Films ◽  
Thermoelectric Materials ◽  
First Principles ◽  
Transport Theory ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Boltzmann Transport ◽  
Thermoelectric Transport ◽  
Boltzmann Transport Theory ◽  
Thermoelectric Transport Properties

Motivated by experimental synthesis of two-dimensional MSe2 (M = Zr, Hf) thin films, we investigate the thermoelectric transport properties of MSe2 (M = Zr, Hf) bilayers by using first-principles calculations and Boltzmann transport theory.

Non-linear enhancement of thermoelectric performance of a TiSe2 monolayer due to tensile strain, from first-principles calculations

2019 ◽  
Vol 7 (24) ◽  
pp. 7308-7317 ◽  
Author(s):  
Safoura Nayeb Sadeghi ◽  
Mona Zebarjadi ◽  
Keivan Esfarjani
Keyword(s):  
First Principles ◽  
Density Functional ◽  
Transport Theory ◽  
First Principles Calculations ◽  
Boltzmann Transport ◽  
Functional Theory ◽  
Thermoelectric Transport ◽  
Exchange Correlation ◽  
Boltzmann Transport Theory ◽  
Thermoelectric Transport Properties

Using first-principles density functional theory (DFT) calculations combined with the Boltzmann transport theory, we investigate the effect of strain on the electronic and thermoelectric transport properties of the 1T-TiSe2 monolayer, a two-dimensional (2D) material, and compare it with the bulk phase within the PBE, LDA+U and HSE exchange–correlation functionals.

First principles studies on the thermoelectric properties of (SrO)m(SrTiO3)n superlattice

RSC Advances ◽  
2016 ◽  
Vol 6 (104) ◽  
pp. 102172-102182 ◽  
Author(s):  
Liang Zhang ◽  
Tie-Yu Lü ◽  
Hui-Qiong Wang ◽  
Wen-Xing Zhang ◽  
Shuo-Wang Yang ◽  
...  
Keyword(s):  
Thermoelectric Properties ◽  
First Principles ◽  
Electronic Structures ◽  
Transport Theory ◽  
First Principles Calculations ◽  
Boltzmann Transport ◽  
Boltzmann Transport Theory

The electronic structures and thermoelectric properties of (SrO)m(SrTiO3)n superlattices have been investigated using first-principles calculations and the Boltzmann transport theory.

Potential thermoelectric materials CsMI3 (M = Sn and Pb) in perovskite structures from first-principles calculations

RSC Advances ◽  
2016 ◽  
Vol 6 (103) ◽  
pp. 101552-101559 ◽  
Author(s):  
San-Dong Guo ◽  
Jian-Li Wang
Keyword(s):  
Thermoelectric Properties ◽  
Thermoelectric Materials ◽  
First Principles ◽  
Transport Theory ◽  
Phonon Transport ◽  
First Principles Calculations ◽  
Boltzmann Transport ◽  
Boltzmann Transport Theory ◽  
Halide Perovskites

The thermoelectric properties of halide perovskites CsMI3 (M = Sn and Pb) are investigated from a combination of first-principles calculations and semiclassical Boltzmann transport theory by considering both the electron and phonon transport.

scholarly journals Thermoelectric properties of β-As, Sb and Bi monolayers

RSC Advances ◽  
2017 ◽  
Vol 7 (39) ◽  
pp. 24537-24546 ◽  
Author(s):  
Dong-Chen Zhang ◽  
Ai-Xia Zhang ◽  
San-Dong Guo ◽  
Yi-feng Duan
Keyword(s):  
Thermoelectric Properties ◽  
First Principles ◽  
Transport Theory ◽  
First Principles Calculations ◽  
Boltzmann Transport ◽  
Boltzmann Transport Theory

We systematically investigate the thermoelectric properties of β-As, Sb and Bi monolayers by combining first-principles calculations and semiclassical Boltzmann transport theory.

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