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

Transport Theory ◽

Boltzmann Transport ◽

Functional 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.

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

Physical Chemistry Chemical Physics ◽

10.1039/d1cp04657h ◽

2021 ◽

Author(s):

Zhiyuan Xu ◽

Cong Wang ◽

Xuming Wu ◽

Lei Hu ◽

Yuqi Liu ◽

...

Keyword(s):

Thermal Conductivity ◽

First Principles ◽

Figure Of Merit ◽

Room Temperature ◽

Transport Theory ◽

Boltzmann Transport ◽

Thermoelectric Figure ◽

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...

Ab-initio study of mechanical and thermoelectric properties of topological semimetal: LaAuPb

Physica Scripta ◽

10.1088/1402-4896/ac46f6 ◽

2021 ◽

Author(s):

Megha Goyal ◽

M.M. Sinha

Keyword(s):

Density Functional ◽

Transport Theory ◽

Poisson Ratio ◽

Topological Phase ◽

Boltzmann Transport ◽

Functional Theory ◽

Material Fabrication ◽

The Stability

Abstract Heusler compounds are a tuneable class of material with a cubic crystal structure that can serve as a platform to study the topological phase of a material. These materials have numerous technological and scientific applications. So, in the present work, the mechanical, thermodynamical, and thermoelectric properties of LaAuPb in the topological phase have been reported by using density functional theory and Boltzmann transport theory. LaAuPb is mechanically stable, and the Poisson ratio reveals its ductile nature. The specific heat of the proposed compound at room temperature is 73.94 J K-1 mol-1 at constant volume. Debye’s temperature is estimated to be 188.64K. Moreover, the lattice thermal conductivity of the compound is 14.64 W/mK and 3.66 W/mK at 300K and 1200K, respectively. Good thermoelectric response of LaAuPb can be confirmed by its high value of the figure of merit (0.46) at 1200K. Hence, it is a potential material for thermoelectric applications. This work will help future researchers to better understand the stability, nature and behaviour of LaAuPb in material fabrication.

Electronic, optical and thermoelectric properties of Fe2ZrP compound determined via first-principles calculations

RSC Advances ◽

10.1039/c9ra04736k ◽

2019 ◽

Vol 9 (44) ◽

pp. 25900-25911 ◽

Cited By ~ 3

Author(s):

Esmaeil Pakizeh ◽

Jaafar Jalilian ◽

Mahnaz Mohammadi

Keyword(s):

Density Functional Theory ◽

First Principles ◽

Density Functional ◽

Transport Theory ◽

Boltzmann Transport ◽

Functional Theory ◽

The Density Functional Theory

In this study, based on the density functional theory and semi-classical Boltzmann transport theory, we investigated the structural, thermoelectric, optical and phononic properties of the Fe2ZrP compound.

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

Beilstein Journal of Nanotechnology ◽

10.3762/bjnano.10.199 ◽

2019 ◽

Vol 10 ◽

pp. 2031-2038

Author(s):

Wenwen Zheng ◽

Wei Cao ◽

Ziyu Wang ◽

Huixiong Deng ◽

Jing Shi ◽

...

Keyword(s):

Thermal Conductivity ◽

Density Of States ◽

First Principles ◽

Figure Of Merit ◽

Oxygen Vacancies ◽

Transport Theory ◽

Boltzmann Transport ◽

Anisotropic Behavior ◽

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.

Ultralow and anisotropic thermal conductivity in semiconductor As2Se3

Physical Chemistry Chemical Physics ◽

10.1039/c7cp07242b ◽

2018 ◽

Vol 20 (3) ◽

pp. 1809-1816 ◽

Cited By ~ 6

Author(s):

Robert L. González-Romero ◽

Alex Antonelli ◽

Anderson S. Chaves ◽

Juan J. Meléndez

Keyword(s):

Thermal Conductivity ◽

Density Functional Theory ◽

First Principles ◽

Density Functional ◽

Boltzmann Transport Equation ◽

Boltzmann Transport ◽

Functional Theory ◽

Anisotropic Thermal Conductivity

An ultralow lattice thermal conductivity of 0.14 W m−1 K−1 along the b⃑ axis of As2Se3 single crystals was obtained at 300 K by first-principles calculations involving density functional theory and the resolution of the Boltzmann transport equation.

Thermoelectric performance of MoSi(2)As(4) monolayer

EPL (Europhysics Letters) ◽

10.1209/0295-5075/ac49d3 ◽

2022 ◽

Author(s):

Yuhong Huang ◽

Xuanhong Zhong ◽

Hongkuan Yuan ◽

Hong Chen

Keyword(s):

Figure Of Merit ◽

Density Functional ◽

Thermoelectric Performance ◽

Potential Candidate ◽

Boltzmann Transport ◽

Maximal Power ◽

Thermoelectric Figure ◽

Functional Theory ◽

P Type

Abstract Thermoelectric performance of MoSi2As4 monolayer is investigated using density functional theory combined with Boltzmann transport theoy. The maximal power factors of n- and p-type by PBE (HSE06) functional are 7.73 (48.31) and 32.84 (30.50) mW m-1 K-2 at the temperature of 1200 K, respectively. The lattice thermal conductivity is less than 30 W m-1 K-1 above 800 K. The thermoelectric figure of merit can reach 0.33 (0.58) and 0.90 (0.81) using PBE (HSE06) functional for n- and p-type under appropriate carrier concentration at 1200K, respectively. Thus, the p-type MoSi2As4 monolayer is predicted to be a potential candidate for high-temperature thermoelectric applications.

Phonon Transport and Thermoelectric Properties of Imidazole-Graphyne

Materials ◽

10.3390/ma14195604 ◽

2021 ◽

Vol 14 (19) ◽

pp. 5604

Author(s):

Yanyan Chen ◽

Jie Sun ◽

Wei Kang ◽

Qian Wang

Keyword(s):

Thermal Conductivity ◽

Transport Theory ◽

Hole Concentration ◽

Chemical Properties ◽

Phonon Transport ◽

Thermoelectric Performance ◽

Boltzmann Transport ◽

Carbon Based

The pentagon has been proven to be an important structural unit for carbon materials, leading to different physical and chemical properties from those of hexagon-based allotropes. Following the development from graphene to penta-graphene, a breakthrough has very recently been made for graphyne—for example, imidazole-graphyne (ID-GY) was formed by assembling experimentally synthesized pentagonal imidazole molecules and acetylenic linkers. In this work, we study the thermal properties and thermoelectric performance of ID-GY by combining first principle calculations with the Boltzmann transport theory. The calculated lattice thermal conductivity of ID-GY is 10.76 W/mK at 300 K, which is only one tenth of that of γ-graphyne (106.24 W/mK). A detailed analysis of the harmonic and anharmonic properties, including the phonon group velocity, phonon lifetime, atomic displacement parameter, and bond energy curves, reveals that the low lattice thermal conductivity can be attributed to the low Young’s modulus, low Debye temperature, and high Grüneisen parameter. Furthermore, at room temperature, ID-GY can reach a high ZT value of 0.46 with a 5.8 × 1012 cm−2 hole concentration, which is much higher than the value for many other carbon-based materials. This work demonstrates that changing structural units from hexagonal to pentagonal can significantly reduce the lattice thermal conductivity and enhance the thermoelectric performance of carbon-based materials.

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

East European Journal of Physics ◽

10.26565/2312-4334-2021-1-04 ◽

2021 ◽

Keyword(s):

Thermal Conductivity ◽

Seebeck Coefficient ◽

Figure Of Merit ◽

Density Functional ◽

Transport Theory ◽

Full Potential ◽

Bismuth Atom ◽

Important Place ◽

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.

ELECTRONIC AND THERMOELECTRIC PROPERTIES OF PURE AND ALLOYS In2O3 TRANSPARENT CONDUCTORS

Modern Physics Letters B ◽

10.1142/s0217984910024584 ◽

2010 ◽

Vol 24 (21) ◽

pp. 2251-2265 ◽

Cited By ~ 5

Author(s):

S. M. HOSSEINI ◽

H. A. RAHNAMAYE ALIABAD ◽

A. KOMPANY

Keyword(s):

Thermal Conductivity ◽

Seebeck Coefficient ◽

Electronic Structures ◽

Figure Of Merit ◽

Transport Theory ◽

Transparent Conductors ◽

Band Gaps ◽

Boltzmann Transport ◽

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.

Non-linear enhancement of thermoelectric performance of a TiSe2 monolayer due to tensile strain, from first-principles calculations

Journal of Materials Chemistry C ◽

10.1039/c9tc00183b ◽

2019 ◽

Vol 7 (24) ◽

pp. 7308-7317 ◽

Cited By ~ 7

Author(s):

Safoura Nayeb Sadeghi ◽

Mona Zebarjadi ◽

Keivan Esfarjani

Keyword(s):

First Principles ◽

Density Functional ◽

Transport Theory ◽

Boltzmann Transport ◽

Functional Theory ◽

Thermoelectric Transport ◽

Exchange Correlation ◽

Thermoelectric Transport Properties

Using first-principles density functional theory (DFT) calculations combined with the Boltzmann transport theory, we investigate the effect of strain on the electronic and thermoelectric transport properties of the 1T-TiSe2 monolayer, a two-dimensional (2D) material, and compare it with the bulk phase within the PBE, LDA+U and HSE exchange–correlation functionals.