First-principles investigation of structural, electronic, and thermoelectric properties of n- and p-type Mg2Si

2015 ◽  
Vol 30 (17) ◽  
pp. 2564-2577 ◽  
Author(s):  
Naomi Hirayama ◽  
Tsutomu Iida ◽  
Shunsuke Morioka ◽  
Mariko Sakamoto ◽  
Keishi Nishio ◽  
...  
Keyword(s):  
Thermoelectric Properties ◽  
First Principles ◽  
Image Position ◽  
P Type

Abstract

First-principles study of the structural and thermoelectric properties of Y-doped α-SrSi2

2022 ◽  
Author(s):  
Masato Yamaguchi ◽  
Daishi Shiojiri ◽  
Tsutomu Iida ◽  
Naomi Hirayama ◽  
Yoji IMAI
Keyword(s):  
Thermoelectric Properties ◽  
First Principles ◽  
Electronic Structures ◽  
Narrow Band ◽  
Hybrid Functional ◽  
Promising Candidate ◽  
Functional Theory ◽  
Seebeck Coefficients ◽  
Increasing Temperature ◽  
P Type

Abstract The narrow-gap semiconductor α-SrSi2 is a promising candidate for low-temperature thermoelectric applications with low environmental load. The only experimental report in which α-SrSi2 is reported to have n-type conductivity is one where it had been doped with yttrium. To further clarify the effects of impurities, theoretical studies are needed. The α-SrSi2 has a very narrow band gap (~13–35 meV), causing difficulties in the accurate calculation of the electronic and thermoelectric properties. In our previous study, we overcame this problem for undoped α-SrSi2 using hybrid functional theory. We used this method in this study to investigate the structures, energetic stabilities, electronic structures, and thermoelectric properties of Y-doped α-SrSi2. The results indicate that substitution at Sr-sites is energetically about two times more stable than that at Si-sites. Furthermore, negative Seebeck coefficients were obtained at low temperatures and reverted to p-type with increasing temperature, which is consistent with the experimental results.

Crystal structure and thermoelectric properties of ReSi1.75 silicide

2002 ◽  
Vol 753 ◽  
Author(s):  
J-J Gu ◽  
K. Kuwabara ◽  
K. Tanaka ◽  
H. Inui ◽  
M. Yamaguchi ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Electron Microscopy ◽  
Thermoelectric Properties ◽  
First Principles ◽  
Figure Of Merit ◽  
First Principles Calculation ◽  
Dimensionless Figure Of Merit ◽  
Transmission Electron ◽  
P Type ◽  
Very High

ABSTRACTThe crystal structure of the defect disilicide formed with Re (ReSi1.75) has been refined by transmission electron microscopy combined with first-principles calculation. The crystal structure is monoclinic with the space group Cm (mc44) due to an ordered arrangement of vacancies on Si sites in the underlying (parent) C11b lattice. The thermoelectric properties of ReSi1.75 are highly anisotropic. Its electrical conduction is of n-type when measure along [001] while it is of p-type when measured along [100]. Although the value of Seebeck coefficient along [100] is moderately high (150–200 μV/K), it is very high along [001] (250–300 μV/K). As a result, a very high value of dimensionless figure of merit (ZT) of 0.7 is achieved at 1073 K when measured along [001].

Electronic structure and thermoelectric properties of p-type half-Heusler compound NbFeSb: a first-principles study

RSC Advances ◽  
2016 ◽  
Vol 6 (13) ◽  
pp. 10507-10512 ◽  
Author(s):  
Teng Fang ◽  
Shuqi Zheng ◽  
Hong Chen ◽  
Hui Cheng ◽  
Lijun Wang ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Thermoelectric Properties ◽  
First Principles ◽  
Heusler Compound ◽  
First Principles Study ◽  
P Type

Unchanged S2σ/τ with increasing n indicates that further increasing n can't improve the S2σ/τ when n reaches ∼2.6 × 1021 cm−3.

scholarly journals Thermoelectric properties of DO3 V3Al using first principles calculations

RSC Advances ◽  
2017 ◽  
Vol 7 (71) ◽  
pp. 44647-44654 ◽  
Author(s):  
Xiaorui Chen ◽  
Yuhong Huang ◽  
Hong Chen
Keyword(s):  
Thermoelectric Properties ◽  
First Principles ◽  
Figure Of Merit ◽  
Thermoelectric Figure Of Merit ◽  
First Principles Calculations ◽  
Thermoelectric Figure ◽  
P Type

The calculated thermoelectric figure of merit ZT as a function of temperature for n-type antiferromagnetic DO3 V3Al and p-type antiferromagnetic DO3 V3Al is investigated.

High temperature thermoelectric properties of BaxYbyFe3CoSb12 p-type skutterudites

2015 ◽  
Vol 30 (17) ◽  
pp. 2558-2563 ◽  
Author(s):  
Yongkwan Dong ◽  
George S. Nolas ◽  
Xiaoyu Zeng ◽  
Terry M. Tritt
Keyword(s):  
High Temperature ◽  
Thermoelectric Properties ◽  
Image Position ◽  
P Type

Abstract

A first-principles study of the thermoelectric properties of rhombohedral GeSe

2020 ◽  
Vol 22 (4) ◽  
pp. 1911-1922
Author(s):  
Kunpeng Yuan ◽  
Zhehao Sun ◽  
Xiaoliang Zhang ◽  
Xiaojing Gong ◽  
Dawei Tang
Keyword(s):  
Transport Properties ◽  
Thermoelectric Properties ◽  
Thermoelectric Materials ◽  
First Principles ◽  
High Performance ◽  
First Principles Calculations ◽  
Thermoelectric Transport ◽  
First Principles Study ◽  
Thermoelectric Transport Properties ◽  
P Type

This work offers insights into the thermoelectric transport properties in rhombohedral GeSe by first-principles calculations and demonstrates that both p-type and n-type GeSe are potential high-performance thermoelectric materials.

scholarly journals Thermoelectric Properties of Arsenic Triphosphide (AsP3) Monolayer: A First-Principles Study

2021 ◽  
Vol 7 ◽  
Author(s):  
Liangshuang Fan ◽  
Hengyu Yang ◽  
Guofeng Xie
Keyword(s):  
Thermal Conductivity ◽  
Seebeck Coefficient ◽  
Thermoelectric Properties ◽  
First Principles ◽  
Transport Theory ◽  
Thermoelectric Performance ◽  
Performance Tuning ◽  
Boltzmann Transport ◽  
Boltzmann Transport Theory ◽  
P Type

Recently, monolayer of triphosphides (e.g., InP3, SnP3, and GaP3) attracts much attention due to their good thermoelectric performance. Herein, we predict a novel triphosphide monolayer AsP3 and comprehensively investigate its thermoelectric properties by combining first-principles calculations and semiclassical Boltzmann transport theory. The results show that AsP3 monolayer has an ultralow thermal conductivity of 0.36 and 0.55 Wm K−1 at room temperature along the armchair and zigzag direction. Surprisingly, its maximum Seebeck coefficient in the p-type doping reaches 2,860 µVK−1. Because of the ultralow thermal conductivity and ultrahigh Seebeck coefficient, the thermoelectric performance of AsP3 monolayer is excellent, and the maximum ZT of p-type can reach 3.36 at 500 K along the armchair direction, which is much higher than that of corresponding bulk AsP3 at the same temperature. Our work indicates that the AsP3 monolayer is the promising candidate in TE applications and will also stimulate experimental scientists’ interest in the preparation, characterization, and thermoelectric performance tuning.

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