Effects of La doping induced carrier concentration regulation and band structure modification on thermoelectric properties of PbSe

Thermoelectric materials are used for conversion of waste heat to electrical energy. The transport coefficients that determine their thermoelectric properties depend on the band structure and the relaxation time of...

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Electronic structure of the thermoelectric materials PbTe and AgPb18SbTe20 from first-principles calculations

Journal of Materials Research ◽

10.1557/jmr.2010.0145 ◽

2010 ◽

Vol 25 (6) ◽

pp. 1030-1036 ◽

Cited By ~ 4

Author(s):

Pengxian Lu ◽

Zigang Shen ◽

Xing Hu

Keyword(s):

Band Structure ◽

Thermoelectric Properties ◽

First Principles ◽

Electronic Structures ◽

Density Functional ◽

Partial Density ◽

Functional Theory ◽

The Density Functional Theory ◽

Scanning Transmission ◽

Linearized Augmented Plane Wave

To investigate the effects of substituting Ag and Sb for Pb on the thermoelectric properties of PbTe, the electronic structures of PbTe and AgPb18SbTe20 were calculated by using the linearized augmented plane wave based on the density-functional theory of the first principles. By comparing the differences in the band structure, the partial density of states (PDOS), the scanning transmission microscope, and the electron density difference for PbTe and AgPb18SbTe20, we explained the reason from the aspect of electronic structures why the thermoelectric properties of AgPb18SbTe20 could be improved significantly. Our results suggest that the excellent thermoelectric properties of AgPb18SbTe20 should be attributed in part to the narrowing of its band gap, band structure anisotropy, the much extrema and large DOS near Fermi energy, as well as the large effective mass of electrons. Moreover, the complex bonding behaviors for which the strong bonds and the weak bonds are coexisted, and the electrovalence and covalence of Pb–Te bond are mixed should also play an important role in the enhancement of the thermoelectric properties of the AgPb18SbTe20.

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Thermoelectric properties of Te-doped ternary CuAgSe compounds

Journal of Materials Chemistry A ◽

10.1039/c5ta06780d ◽

2015 ◽

Vol 3 (44) ◽

pp. 22454-22461 ◽

Cited By ~ 20

Author(s):

P. F. Qiu ◽

X. B. Wang ◽

T. S. Zhang ◽

X. Shi ◽

L. D. Chen

Keyword(s):

Band Structure ◽

Thermoelectric Properties

Te dopants at Se-sites exert little influence on the band structure of β-CuAgSe as compared with the off-stoichiometry.

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Band Structure and Thermoelectric Properties of Ni(x)Zn(1-x)Fe2O4

Solid State Phenomena ◽

10.4028/www.scientific.net/ssp.317.28 ◽

2021 ◽

Vol 317 ◽

pp. 28-34

Author(s):

Joon Hoong Lim

Keyword(s):

Thermal Conductivity ◽

Electrical Conductivity ◽

Band Structure ◽

Seebeck Coefficient ◽

Band Gap ◽

Thermoelectric Properties ◽

Xrd Analysis ◽

Valence Band Maximum ◽

Solid State Method ◽

Ni Content

Thermoelectric materials has made a great potential in sustainable energy industries, which enable the energy conversion from heat to electricity. The band structure and thermoelectric properties of Ni(x)Zn(1-x)Fe2O4 have been investigated. The bulk pellets were prepared from analytical grade ZnO, NiO and Fe2O3 powder using solid-state method. It was possible to obtain high thermoelectric properties of Ni(x)Zn(1-x)Fe2O4 by controlling the ratios of dopants and the sintering temperature. XRD analysis showed that the fabricated samples have a single phase formation of cubic spinel structure. The thermoelectric properties of Ni(x)Zn(1-x)Fe2O4 pellets improved with increasing Ni. The electrical conductivity of Ni(x)Zn(1-x)Fe2O4 pellets decreased with increasing Ni content. The electrical conductivity of Ni(x)Zn(1-x)Fe2O4 (x = 0.0) is (0.515 x10-3 Scm-1). The band structure shows that ZnxCu1-xFe2O4 is an indirect band gap material with the valence band maximum (VBM) at M and conduction band minimum (CBM) at A. The band gap of Ni(x)Zn(1-x)Fe2O4 increased with increasing Ni content. The increasing band gap correlated with the lower electrical conductivity. The thermal conductivity of Ni(x)Zn(1-x)Fe2O4 pellets decreased with increasing Ni content. The presence of Ni served to decrease thermal conductivity by 8 Wm-1K-1 over pure samples. The magnitude of the Seebeck coefficient for Ni(x)Zn(1-x)Fe2O4 pellets increased with increasing amounts of Ni. The figure of merit for Ni(x)Zn(1-x)Fe2O4 pellets and thin films was improved by increasing Ni due to its high Seebeck coefficient and low thermal conductivity.

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Thermoelectric Properties of n-type (Bi2Se3)x(Bi2Te3)1-x Crystals Prepared by Zone Melting

Key Engineering Materials ◽

10.4028/www.scientific.net/kem.368-372.547 ◽

2008 ◽

Vol 368-372 ◽

pp. 547-549

Author(s):

Jun Jiang ◽

Ya Li Li ◽

Gao Jie Xu ◽

Ping Cui ◽

Li Dong Chen

Keyword(s):

Thermal Conductivity ◽

Electrical Conductivity ◽

Seebeck Coefficient ◽

Carrier Concentration ◽

Thermoelectric Properties ◽

Figure Of Merit ◽

Zone Melting ◽

Chemical Compositions ◽

Melting Method ◽

Temperature Range

In the present study, n-type (Bi2Se3)x(Bi2Te3)1-x crystals with various chemical compositions were fabricated by the zone melting method. Thermoelectric properties, including Seebeck coefficient (α), electrical conductivity (σ) and thermal conductivity (κ), were measured in the temperature range of 300-500 K. The influence of the variations of Bi2Te3 and Bi2Se3 content on thermoelectric properties was studied. The increase of Bi2Se3 content (x) caused an increase in carrier concentration and thus an increase of σ and a decrease of α. The maximum figure of merit (ZT = α2σT/κ) of 0.87 was obtained at about 325 K for the composition of 93%Bi2Te3-7%Bi2Se3 with doping TeI4.

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Analyzing transport properties of p-type Mg2Si–Mg2Sn solid solutions: optimization of thermoelectric performance and insight into the electronic band structure

Journal of Materials Chemistry A ◽

10.1039/c8ta08920e ◽

2019 ◽

Vol 7 (3) ◽

pp. 1045-1054 ◽

Cited By ~ 26

Author(s):

Hasbuna Kamila ◽

Prashant Sahu ◽

Aryan Sankhla ◽

Mohammad Yasseri ◽

Hoang-Ngan Pham ◽

...

Keyword(s):

Band Structure ◽

Transport Properties ◽

Carrier Concentration ◽

Solid Solutions ◽

Figure Of Merit ◽

Electronic Band Structure ◽

Thermoelectric Performance ◽

Electronic Band ◽

P Type ◽

Insight Into

Figure of merit zT mapping of p-Mg2Si1−xSnx with respect to carrier concentration.

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Band structure, phonon spectrum, and thermoelectric properties of β-BiAs and β-BiSb monolayers

Journal of Materials Chemistry C ◽

10.1039/c9tc04842a ◽

2020 ◽

Vol 8 (2) ◽

pp. 581-590 ◽

Cited By ~ 1

Author(s):

C. Y. Wu ◽

L. Sun ◽

J. C. Han ◽

H. R. Gong

Keyword(s):

Band Structure ◽

Thermoelectric Properties ◽

First Principles ◽

Phonon Spectrum ◽

Transport Theory ◽

First Principles Calculation ◽

Boltzmann Transport ◽

Band Structures ◽

Boltzmann Transport Theory ◽

Phonon Spectra

First-principles calculation and Boltzmann transport theory have been combined to comparatively investigate the band structures, phonon spectra, and thermoelectric properties of both β-BiSb and β-BiAs monolayers.

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