ELECTRONIC AND THERMOELECTRIC PROPERTIES OF PURE AND ALLOYS In2O3 TRANSPARENT CONDUCTORS

2010 ◽  
Vol 24 (21) ◽  
pp. 2251-2265 ◽  
Author(s):  
S. M. HOSSEINI ◽  
H. A. RAHNAMAYE ALIABAD ◽  
A. KOMPANY
Keyword(s):  
Thermal Conductivity ◽  
Seebeck Coefficient ◽  
Thermoelectric Properties ◽  
Electronic Structures ◽  
Figure Of Merit ◽  
Transport Theory ◽  
Transparent Conductors ◽  
Band Gaps ◽  
Boltzmann Transport ◽  
Boltzmann Transport Theory

Electronic and thermoelectric properties of pure In 2 O 3 and In 1.5 T 0.5 O 3 ( T = Sc , Y ) alloys including the band gap, the electrical and thermal conductivity, Seebeck coefficient and figure of merit have been investigated using semi-classical Boltzmann transport theory. The calculated results indicated that substituting indium atoms by these dopants have a significant influence on the electronic properties of alloyed In 2 O 3 crystals. Substitution of Sc and Y atoms for In atoms increases the band gaps and Seebeck coefficient. The intrinsic relations between electronic structures and the transport performances of In 2 O 3 and its alloys with Sc and Y are also discussed.

scholarly journals Improvement of the thermoelectric properties of a MoO3 monolayer through oxygen vacancies

2019 ◽  
Vol 10 ◽  
pp. 2031-2038
Author(s):  
Wenwen Zheng ◽  
Wei Cao ◽  
Ziyu Wang ◽  
Huixiong Deng ◽  
Jing Shi ◽  
...  
Keyword(s):  
Thermal Conductivity ◽  
Thermoelectric Properties ◽  
Density Of States ◽  
First Principles ◽  
Figure Of Merit ◽  
Oxygen Vacancies ◽  
Transport Theory ◽  
Boltzmann Transport ◽  
Anisotropic Behavior ◽  
Boltzmann Transport Theory

We have investigated the thermoelectric properties of a pristine MoO3 monolayer and its defective structures with different oxygen vacancies using first-principles methods combined with Boltzmann transport theory. Our results show that the thermoelectric properties of the MoO3 monolayer exhibit an evident anisotropic behavior which is caused by the similar anisotropy of the electrical and thermal conductivity. The thermoelectric materials figure of merit (ZT) value along the x- and the y-axis is 0.72 and 0.08 at 300 K, respectively. Moreover, the creation of oxygen vacancies leads to a sharp peak near the Fermi level in the density of states. This proves to be an effective way to enhance the ZT values of the MoO3 monolayer. The increased ZT values can reach 0.84 (x-axis) and 0.12 (y-axis) at 300 K.

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 Investigation on Electronic and Thermoelectric Properties of (P, As, Sb) Doped ZrCoBi

2021 ◽  
Keyword(s):  
Thermal Conductivity ◽  
Seebeck Coefficient ◽  
Thermoelectric Properties ◽  
Figure Of Merit ◽  
Density Functional ◽  
Transport Theory ◽  
Full Potential ◽  
Bismuth Atom ◽  
Important Place ◽  
Boltzmann Transport Theory

Since the last decade, the half-Heusler (HH) compounds have taken an important place in the field of the condensed matter physics research. The multiplicity of substitutions of transition elements at the crystallographic sites X, Y and (III-V) elements at the Z sites, gives to the HH alloys a multitudes of remarkable properties. In the present study, we examined the structural, electronic and thermoelectric properties of ZrCoBi0.75Z0.25 (Z = P, As, Sb) using density functional theory (DFT). The computations have been done parallel to the full potential linearized augmented plane wave (FP-LAPW) method as implemented in the WIEN2k code. The thermoelectrically properties were predicted via the semi-classical Boltzmann transport theory, as performed in Boltztrap code. The obtained results for the band structure and densities of states confirm the semiconductor (SC) nature of the three compounds with an indirect band gap, which is around 1eV. The main thermoelectric parameters such as Seebeck coefficient, thermal conductivity, electrical conductivity and figure of merit were estimated for temperatures ranging from zero to 1200K. The positive values of Seebeck coefficient (S) confirm that the ZrCoBi0.75Z0.25 (x = 0 and 0.25) are a p-type SC. At the ambient temperature, ZrCoBi0.75P0.25 exhibit the large S value of 289 µV/K, which constitutes an improvement of 22% than the undoped ZrCoBi, and show also a reduction of 54% in thermal conductivity (κ/τ). The undoped ZrCoBi has the lowest ZT value at all temperatures and by substituting bismuth atom by one of the sp elements (P, As, Sb), a simultaneous improvement in κ/τ and S have led to maximum figure of merit (ZT) values of about 0.84 obtained at 1200 K for the three-doped compounds.

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.

scholarly journals Realizing and Adjusting the Thermoelectric Application of MoO3 Monolayer via Oxygen Vacancies

2019 ◽  
Author(s):  
Wenwen Zheng ◽  
Wei Cao ◽  
Ziyu Wang ◽  
Huixiong Deng ◽  
Jing Shi ◽  
...  
Keyword(s):  
Thermal Conductivity ◽  
Thermoelectric Properties ◽  
First Principles ◽  
Oxygen Vacancies ◽  
Transport Theory ◽  
Electronic Conductivity ◽  
Boltzmann Transport ◽  
Anisotropic Behavior ◽  
Boltzmann Transport Theory ◽  
Thermoelectric Application

We have investigated the thermoelectric properties of MoO3 monolayer and its defective structures with oxygen vacancies by using first-principles method combined with Boltzmann transport theory. Our results show that the thermoelectric properties of MoO3 monolayer exhibit an anisotropic behavior which is caused by the similar anisotropic phenomenon of electronic conductivity and thermal conductivity. Moreover, the creation of oxygen vacancies proves to be an effective way to enhance the ZT values of MoO3 monolayer which is caused by the sharp peak near the Fermi level in density of states. The increased ZT value can reach 0.84 along x-axis at 300K.

Thermoelectric performance of XI2 (X = Ge, Sn, Pb) bilayers

2021 ◽  
Author(s):  
Nan Lu ◽  
Jie Guan
Keyword(s):  
Thermal Conductivity ◽  
Figure Of Merit ◽  
Density Functional ◽  
Lattice Thermal Conductivity ◽  
Transport Theory ◽  
Boltzmann Transport ◽  
Functional Theory ◽  
Boltzmann Transport Theory ◽  
Dimensionless Figure Of Merit ◽  
Structure Calculations

Abstract We study the thermal and electronic transport properties as well as the TE performance of three two-dimensional XI2 (X = Ge, Sn, Pb) bilayers using density functional theory and Boltzmann transport theory. We compared the lattice thermal conductivity, electrical conductivity, Seebeck coefficient, and dimensionless figure of merit (ZT) for the XI2 monolayers and bilayers. Our results show that the lattice thermal conductivity at room temperature for the bilayers is as low as ~1.1-1.7 Wm-1K-1, which is about 1.6 times as large as the monolayers for all the three materials. Electronic structure calculations show that all the XI2 bilayers are indirect-gap semiconductors with the band gap values between 1.84 eV and 1.96 eV at PBE level, which is similar as the corresponding monolayers. The calculated results of ZT show that the bilayer structures display much less direction dependent TE efficiency and have much larger n-type ZT values compared with the monolayers. The dramatic difference between the monolayer and bilayer indicates that the inter-layer interaction plays an important role in the TE performance of XI2, which provides the tunability on their TE characteristics.

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.

Ultralow lattice thermal conductivity at room temperature in 2D KCuSe from first-principles calculations

2021 ◽  
Author(s):  
Zhiyuan Xu ◽  
Cong Wang ◽  
Xuming Wu ◽  
Lei Hu ◽  
Yuqi Liu ◽  
...  
Keyword(s):  
Thermal Conductivity ◽  
First Principles ◽  
Figure Of Merit ◽  
Room Temperature ◽  
Lattice Thermal Conductivity ◽  
Transport Theory ◽  
First Principles Calculations ◽  
Boltzmann Transport ◽  
Thermoelectric Figure ◽  
Boltzmann Transport Theory

Ultralow lattice thermal conductivity is crucial to achieve a high thermoelectric figure of merit for thermoelectric applications. In this work, using the first-principles and phonon Boltzmann transport theory, we investigate...

Thermoelectric Properties of ALiF3 (A= Ca, Sr and Ba): First-Principles Calculation

2020 ◽  
Vol 13 (1) ◽  
pp. 79-86 ◽  
Keyword(s):  
Thermoelectric Properties ◽  
First Principles ◽  
Figure Of Merit ◽  
Transport Theory ◽  
Transport Coefficients ◽  
Energy Band Structure ◽  
First Principles Calculation ◽  
Boltzmann Transport ◽  
Boltzmann Transport Theory ◽  
Constant Relaxation Time

The energy band structure obtained from WIEN2k calculations is used to calculate the transport coefficients via the semi-classical Boltzmann transport theory with constant relaxation time (t) as employed in the BoltzTraP package for ALiF3(A= Ca, Sr and Ba) using mBJ-GGA potential. The thermoelectric properties of the above compounds are investigated through the calculation of the main transport properties: Seebeck coefficient (S), electrical (s) and electronic thermal (ke) conductivity, figure of merit (ZT) and power factor. All compounds show insulating behavior.

scholarly journals Uniaxial Tensile Strain Induced the Enhancement of Thermoelectric Properties in n-Type BiCuOCh (Ch = Se, S): A First Principles Study

Materials ◽  
2020 ◽  
Vol 13 (7) ◽  
pp. 1755 ◽  
Author(s):  
Chunpeng Zou ◽  
Chihou Lei ◽  
Daifeng Zou ◽  
Yunya Liu
Keyword(s):  
Electrical Conductivity ◽  
Seebeck Coefficient ◽  
Thermoelectric Properties ◽  
First Principles ◽  
Tensile Strain ◽  
Transport Theory ◽  
Uniaxial Tensile ◽  
Total Density ◽  
Boltzmann Transport ◽  
Boltzmann Transport Theory

It is well known that the performance of thermoelectric measured by figure of merit ZT linearly depends on electrical conductivity, while it is quadratic related to the Seebeck coefficient, and the improvement of Seebeck coefficient may reduce electrical conductivity. As a promising thermoelectric material, BiCuOCh (Ch = Se, S) possesses intrinsically low thermal conductivity, and comparing with its p-type counterpart, n-type BiCuOCh has superior electrical conductivity. Thus, a strategy for increasing Seebeck coefficient while almost maintaining electrical conductivity for enhancing thermoelectric properties of n-type BiCuOCh is highly desired. In this work, the effects of uniaxial tensile strain on the electronic structures and thermoelectric properties of n-type BiCuOCh are examined by using first-principles calculations combined with semiclassical Boltzmann transport theory. The results indicate that the Seebeck coefficient can be enhanced under uniaxial tensile strain, and the reduction of electrical conductivity is negligible. The enhancement is attributed to the increase in the slope of total density of states and the effective mass of electron, accompanied with the conduction band near Fermi level flatter along the Γ to Z direction under strain. Comparing with the unstrained counterpart, the power factor can be improved by 54% for n-type BiCuOSe, and 74% for n-type BiCuOS under a strain of 6% at 800 K with electron concentration 3 × 1020 cm−3. Furthermore, the optimal carrier concentrations at different strains are determined. These insights point to an alternative strategy for superior thermoelectric properties.

Sign in / Sign up

Export Citation Format

Share Document