Structural Characteristics and Quantum Chemistry Calculation of Si-Doped Boron Carbides

1998 ◽  
Vol 538 ◽  
Author(s):  
Min Xinmin ◽  
Nan Cewen ◽  
Cai Kefeng
Keyword(s):  
Thermal Conductivity ◽  
Electrical Conductivity ◽  
Boron Carbide ◽  
Thermoelectric Properties ◽  
Structural Unit ◽  
Structural Characteristics ◽  
Covalent Bond ◽  
Discrete Variation ◽  
Chemistry Calculation ◽  
Si Doped

AbstractStructural characteristics, chemical bonds and thermoelectric properties of Si-doped boron carbides are studied through calculations of various structural unit models by using a self-consistent-field discrete variation Xα method. The calculations show that Si atom doped in boron carbide is in preference to substituting B or C atoms on the end of boron carbide chain, and then may occupy interstitial sites, but it is difficult for Si to substitute B or C atom in the centers of chain or in the icosahedra. A representative structural unit containing a Si atom is [C-B-Si]ε+ [B11C]ε-, while the structural unit without Si is [C-B-B(C)]δ--[B11C]δ+, and the coexistence of these two different structural units makes the electrical conductivity increases. As the covalent bond of Si-B or Si-C is weaker than that of B-B or B-C, the thermal conductivity decreases when Si is added into boron carbides. With the electrical conductivity increases and the thermal conductivity decreases, Si doping has significant effect on thermoelectric properties of boron carbides.

Structural Stability and Electronic Properties of Fe-Doped B13C2: First-Principles Investigation

2013 ◽  
Vol 652-654 ◽  
pp. 344-347
Author(s):  
Yi Wei Qin ◽  
Sen Kai Lu
Keyword(s):  
Thermal Conductivity ◽  
Electrical Conductivity ◽  
Electronic Properties ◽  
First Principles ◽  
Structural Unit ◽  
Covalent Bond ◽  
Structure Stability ◽  
First Principle ◽  
First Principle Calculations ◽  
Pseudo Potential

Structure stability and electronic properties of Fe-doped boron carbides (B13C2) were studied using the first principle calculations based on plane wave pseudo-potential theory. The calculated results showed that the Fe-doped boron carbide representative stable structural is Fe substituting C atom on the end of chain C-B-C. The band structure and density of states (DOS) indicated that the coexistence of [C-B-Fe] ε+-[B11C] ε- structural unit made electrical conductivity increased. As the covalent bond of Fe-B was weaker than those of B-B and B-C, the thermal conductivity decreased for Fe-doped B13C2, thermoelectric property of Fe-doped boron carbides has been improved.

The Influence of Silicon Dopant and Processing on Thermoelectric Properties of B4C Ceramics

1998 ◽  
Vol 545 ◽  
Author(s):  
Ke-Feng Cai ◽  
Ce-Wen Nan ◽  
Xin-Min Min
Keyword(s):  
Electrical Conductivity ◽  
Seebeck Coefficient ◽  
Thermoelectric Properties ◽  
Hot Pressing ◽  
Figure Of Merit ◽  
Room Temperature ◽  
A Value ◽  
Si Doped

AbstractB4C ceramics doped with various content of Si (0 to 2.03 at%) are prepared via hot pressing. The composition and microstructure of the ceramics are characterized by means of XRD and EPMA. Their electrical conductivity and Seebeck coefficient of the samples are measured from room temperature up to 1500K. The electrical conductivity increases with temperature, and more rapidly after 1300K; the Seebeck coefficient of the ceramics also increases with temperature and rises to a value of about 320μVK−1. The value of the figure of merit of Si-doped B4C rises to about 4 × 10−4K−1 at 1500K.

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

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.

scholarly journals Effect of band structure adjustment based of Cu site on the thermoelectric properties of BiCuSeO

2021 ◽  
Author(s):  
Bo Feng
Keyword(s):  
Thermal Conductivity ◽  
Electrical Conductivity ◽  
Seebeck Coefficient ◽  
Effective Mass ◽  
Valence Band ◽  
Thermoelectric Properties ◽  
Density Of States ◽  
First Principles Calculation ◽  
Temperature Range ◽  
Ti Doping

Abstract The effect of Ti doped at Cu site on the thermoelectric properties of BiCuSeO was studied by experimental method and first principles calculation. The results show that Ti doping can cause the lattice contraction and decrease the lattice constant. Ti doping can increase the band gap and lengthen the Cu/Ti-Se bond, resulting in the decrease of carrier concentration. Ti doping can reduce the effective mass and the Bi-Se bond length, correspondingly improve the carrier mobility. Ti doping can decrease the density of states of Cu-3d and Se-4p orbitals at the top of valence band, but Ti-4p orbitals can obviously increase the density of states at the top of valence band and finally increase the electrical conductivity in the whole temperature range. With the decrease of effective mass, Ti doping would reduce the Seebeck coefficient, but the gain effect caused by the increase of electrical conductivity is more than the benefit reduction effect caused by the decrease of Seebeck coefficient, and the power factor shows an upward trend. Ti doping can reduce Young's modulus, lead to the increase of defect scattering and strain field, correspondingly reduce the lattice thermal conductivity and total thermal conductivity. It is greatly increased for the ZT values in the middle and high temperature range, with the highest value of 1.04 at 873 K.

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

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.

scholarly journals Effect of Grain Size and Film Thickness on the Thermoelectric Properties of Flexible Sb2Te3 Thin Films

2019 ◽  
Vol 2019 ◽  
pp. 1-7 ◽  
Author(s):  
Pornsiri Wanarattikan ◽  
Piya Jitthammapirom ◽  
Rachsak Sakdanuphab ◽  
Aparporn Sakulkalavek
Keyword(s):  
Thin Films ◽  
Thermal Conductivity ◽  
Electrical Conductivity ◽  
Grain Size ◽  
Film Thickness ◽  
Seebeck Coefficient ◽  
Thermoelectric Properties ◽  
Flexible Substrate ◽  
Rf Magnetron Sputtering ◽  
Mean Free Path

In this work, stoichiometric Sb2Te3 thin films with various thicknesses were deposited on a flexible substrate using RF magnetron sputtering. The grain size and thickness effects on the thermoelectric properties, such as the Seebeck coefficient (S), electrical conductivity (σ), power factor (PF), and thermal conductivity (k), were investigated. The results show that the grain size was directly related to film thickness. As the film thickness increased, the grain size also increased. The Seebeck coefficient and electrical conductivity corresponded to the grain size of the films. The mean free path of carriers increases as the grain size increases, resulting in a decrease in the Seebeck coefficient and increase in electrical conductivity. Electrical conductivity strongly affects the temperature dependence of PF which results in the highest value of 7.5 × 10−4 W/m·K2 at 250°C for film thickness thicker than 1 µm. In the thermal conductivity mechanism, film thickness affects the dominance of phonons or carriers. For film thicknesses less than 1 µm, the behaviour of the phonons is dominant, while both are dominant for film thicknesses greater than 1 µm. Control of the grain size and film thickness is thus critical for controlling the performance of Sb2Te3 thin films.

High-temperature thermoelectric properties of n-type BayNixCo4−xSb12

2001 ◽  
Vol 16 (12) ◽  
pp. 3343-3346 ◽  
Author(s):  
X. F. Tang ◽  
L. M. Zhang ◽  
R. Z. Yuan ◽  
L. D. Chen ◽  
T. Goto ◽  
...  
Keyword(s):  
Thermal Conductivity ◽  
Electrical Conductivity ◽  
High Temperature ◽  
Seebeck Coefficient ◽  
Thermoelectric Properties ◽  
Electron Concentration ◽  
Lattice Thermal Conductivity ◽  
Filling Fraction ◽  
Ni Content ◽  
Increasing Temperature

Effects of Ba filling fraction and Ni content on the thermoelectric properties of n-type BayNixCo4−xSb12 (x = 0−0.1, y = 0−0.4) were investigated at temperature range of 300 to 900 K. Thermal conductivity decreased with increasing Ba filling fraction and temperature. When y was fixed at 0.3, thermal conductivity decreased with increasing Ni content and reached a minimum value at about x = 0.05. Lattice thermal conductivity decreased with increasing Ni content, monotonously (y ≤ 0.1). Electron concentration and electrical conductivity increased with increasing Ba filling fraction and Ni content. Seebeck coefficient increased with increasing temperature and decreased with increasing Ba filling fraction and Ni content. The maximum ZT value of 1.25 was obtained at about 900 K for n-type Ba0.3Ni0.05Co3.95Sb12.

Synthesis and Thermoelectric Properties of Co4-XFeXSb12-YSnY Skutterudites

2011 ◽  
Vol 695 ◽  
pp. 65-68 ◽  
Author(s):  
Kwan Ho Park ◽  
Il Ho Kim
Keyword(s):  
Thermal Conductivity ◽  
Electrical Conductivity ◽  
Seebeck Coefficient ◽  
Thermoelectric Properties ◽  
Figure Of Merit ◽  
Phonon Scattering ◽  
Charge Compensation ◽  
Fe Doping ◽  
Sn Doping ◽  
Double Doping

Co4-xFexSb12-ySny skutterudites were synthesized by mechanical alloying and hot pressing, and thermoelectric properties were examined. The carrier concentration increased by doping and thereby the electrical conductivity increased compared with intrinsic CoSb3. Every specimen had a positive Seebeck coefficient. Fe doping caused a decrease in the Seebeck coefficient but it could be enhanced by Fe/Sn double doping possibly due to charge compensation. The thermal conductivity was desirably very low and this originated from ionized impurity-phonon scattering. Thermoelectric properties were improved remarkably by Fe/Sn doping, and a maximum figure of merit, ZT = 0.5 was obtained at 723 K in the Co3FeSb11.2Sn0.8 specimen.

Thermoelectric Properties of YbBiPt and YBiPt Thin Films

2008 ◽  
Vol 1100 ◽  
Author(s):  
Sadik Guner ◽  
Satilmis Budak ◽  
Claudiu I Muntele ◽  
Daryush Ila
Keyword(s):  
Thin Films ◽  
Thermal Conductivity ◽  
Electrical Conductivity ◽  
Seebeck Coefficient ◽  
Thermoelectric Properties ◽  
Figure Of Merit ◽  
Rutherford Backscattering Spectrometry ◽  
Conductivity Measurement ◽  
Electronic Energy ◽  
Before And After

AbstractMonolayer thin films of YbBiPt and YBiPt have been produced with 560 nm and 394 nm thick respectively in house and their thermoelectric properties were measured before and after MeV ion bombardment. The energy of the ions were selected such that the bombarding Si ions stop in the silicon substrate and deposit only electronic energy by ionization in the deposited thin film. The bombardment by 5.0 MeV Si ions at various fluences changed the homogeneity as well as reducing the internal stress in the films thus affecting the thermal, electrical and Seebeck coefficient of thin films. The stoichiometry of the thin films was determined using Rutherford Backscattering Spectrometry, the thickness has been measured using interferometry and the electrical conductivity was measured using Van der Pauw method. Thermal conductivity of the thin films was measured using an in-house built 3ω thermal conductivity measurement system. Using the measured Seebeck coefficient, thermal conductivity and electrical conductivity we calculated the figure of merit (ZT). We will report our findings of change in the measured figure of merit as a function of bombardment fluence.

Thermoelectric Properties of Ag1-xPbmSbTe2+m Compounds

2007 ◽  
Vol 336-338 ◽  
pp. 854-856
Author(s):  
Yong Gao Yan ◽  
Xin Feng Tang ◽  
Hai Jun Liu ◽  
Ling Ling Yin ◽  
Qing Jie Zhang
Keyword(s):  
Thermal Conductivity ◽  
Electrical Conductivity ◽  
Seebeck Coefficient ◽  
Spark Plasma Sintering ◽  
Thermoelectric Properties ◽  
M 10 ◽  
Plasma Sintering ◽  
Spark Plasma ◽  
Type Conduction

Ag1-xPbmSbTe2+m (m = 6, 10, 18; x = 0, 0.5, 0.75) compounds were prepared by melting-spark plasma sintering (SPS) process. The effects of m and x on the thermoelectric properties of the compounds were investigated. The results indicate that all samples are n-type conduction. For Ag1-xPb18SbTe20 (x = 0, 0.5, 0.75), the electrical conductivity decreases, whereas Seebeck coefficient increases, with increasing Ag concentration. For AgPbmSbTe2+m (m = 6, 10, 18), as m increases, the Seebeck coefficient slightly decreases and the electrical conductivity increases first, with a maximum at m =10, and then decreases. The thermal conductivity increases with increasing m.

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