Strain tunable pudding-mold-type band structure and thermoelectric properties of SnP3 monolayer

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...

Download Full-text

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.

Download Full-text

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.

Download Full-text

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.

Download Full-text

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.

Download Full-text

Thermoelectric properties and thermal stability of layered chalcogenides, TlScQ2, Q = Se, Te

Dalton Transactions ◽

10.1039/c7dt03446f ◽

2017 ◽

Vol 46 (48) ◽

pp. 17053-17060 ◽

Cited By ~ 5

Author(s):

Vijayakumar Sajitha Aswathy ◽

Cheriyedath Raj Sankar ◽

Manoj Raama Varma ◽

Abdeljalil Assoud ◽

Mario Bieringer ◽

...

Keyword(s):

Thermal Conductivity ◽

Thermal Stability ◽

Band Structure ◽

Thermoelectric Properties ◽

Layered Chalcogenides ◽

Low Thermal Conductivity ◽

Structure Characteristics ◽

Thermal Stability Of

The layered chalcogenides, TlScQ2 (Q = Se, Te), possess intriguing band structure characteristics and very low thermal conductivity.

Download Full-text

Effect of the band structure on the thermoelectric properties of a semiconductor

Physics of the Solid State ◽

10.1134/s1063783407090053 ◽

2007 ◽

Vol 49 (9) ◽

pp. 1633-1637 ◽

Cited By ~ 12

Author(s):

D. A. Pshenaĭ-Severin ◽

M. I. Fedorov

Keyword(s):

Band Structure ◽

Thermoelectric Properties

Download Full-text

Electronic Structure of Fe3Si-Type Alloys II. Correlation between Ordering Type, Band Structure, and Magnetic Moments

physica status solidi (b) ◽

10.1002/pssb.2221000220 ◽

1980 ◽

Vol 100 (2) ◽

pp. 541-549 ◽

Cited By ~ 5

Author(s):

W. Blau ◽

A. Himsel ◽

K. Kleinstück

Keyword(s):

Electronic Structure ◽

Band Structure ◽

Magnetic Moments ◽

Type Band

Download Full-text

New understanding of the α-type band structure

Synthetic Metals ◽

10.1016/s0379-6779(02)01240-7 ◽

2003 ◽

Vol 135-136 ◽

pp. 517-518

Author(s):

Chisa Hotta

Keyword(s):

Band Structure ◽

Type Band

Download Full-text

Defect chemistry and enhancement of thermoelectric performance in Ag-doped Sn1+δ−xAgxTe

Journal of Materials Chemistry A ◽

10.1039/c6ta09941f ◽

2017 ◽

Vol 5 (5) ◽

pp. 2235-2242 ◽

Cited By ~ 28

Author(s):

Min Ho Lee ◽

Do-Gyun Byeon ◽

Jong-Soo Rhyee ◽

Byungki Ryu

Keyword(s):

Band Structure ◽

Thermoelectric Properties ◽

Electronic Band Structure ◽

Defect Chemistry ◽

Structure Calculation ◽

Thermoelectric Performance ◽

Band Structure Calculation ◽

Electronic Band

We investigated the thermoelectric properties and electronic band structure calculation of Sn1−xAgxTe and Sn1.03−xAgxTe (x = 1, 3, 5, 7 mol%) compounds.

Download Full-text