First principle investigation of stuctural, electronic, and thermoelectric properties of Ga1-xInxP (x = 0.0 to 1.0) alloys

2022 ◽  
Author(s):  
Abeer AlObaid
Keyword(s):  
Electrical Conductivity ◽  
Band Gap ◽  
Thermoelectric Properties ◽  
Power Factor ◽  
Figure Of Merit ◽  
First Principle ◽  
Group Iii V Semiconductors ◽  
Thermoelectric Devices ◽  
Group Iii ◽  
Maximum Value

Abstract Group III-V semiconductors are extensively studied for various technological applications. Different properties of Ga1-xInxP such as electronic, optical, elastic, thermal and mechanical, etc. were studied under different concentrations. However, there is no evident for thermoelectric performance of Ga1-xInxP (x = 0.0, 0.25, 0.50, 0.75 and 1.0). In the present study, we have calculated the structural, electronic and thermoelectric behavior of Ga1-xInxP by utilizing the WIEN2K package. The InP show indirect semiconductor nature of band gap of 2.1 eV. By adding the concentration of In, the band gap nature shifts from indirect to direct with a decrease in the band gap. For thermoelectric properties, Seebeck, thermal and electrical conductivity, power factor and figure of merit ZT are investigated through the BoltzTraP code. Our study reveals that Ga1-xInxP has a maximum value of ZT=0.79 at x=1, provide an opportunity for developing good thermoelectric devices.

scholarly journals First-Principle Investigations on the Electronic and Transport Properties of PbBi2Te2X2 (X=S/Se/Te) Monolayers

Nanomaterials ◽  
2021 ◽  
Vol 11 (11) ◽  
pp. 2979
Author(s):  
Weiliang Ma ◽  
Jing Tian ◽  
Pascal Boulet ◽  
Marie-Christine Record
Keyword(s):  
Seebeck Coefficient ◽  
Transport Properties ◽  
Thermoelectric Properties ◽  
Power Factor ◽  
First Principles ◽  
Tensile Strain ◽  
First Principle ◽  
First Principles Calculations ◽  
Strain Effects ◽  
Maximum Value

This paper reports first-principles calculations on PbBi2Te2S2, PbBi2Te2Se2 and PbBi2Te4 monolayers. The strain effects on their electronic and thermoelectric properties as well as on their stability have been investigated. Without strain, the PbBi2Te4 monolayer exhibits highest Seebeck coefficient with a maximum value of 671 μV/K. Under tensile strain the highest power factor are 12.38×1011 Wm−1K−2s−1, 10.74×1011 Wm−1K−2s−1 and 6.51×1011 Wm−1K−2s−1 for PbBi2Te2S2, PbBi2Te2Se2 and PbBi2Te4 at 3%, 2% and 1% tensile strains, respectively. These values are 85.9%, 55.0% and 3.3% larger than those of the unstrained structures.

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.

Material Properties of Sipos Films Prepared by XeCl Excimer Laser Annealing of a-Si:Nx Films

1996 ◽  
Vol 424 ◽  
Author(s):  
Hong-Seok Choi ◽  
Jae-Hong Jun ◽  
Keun-Ho Jang ◽  
Min-Koo Han
Keyword(s):  
Electrical Conductivity ◽  
Band Gap ◽  
Vapor Deposition ◽  
Material Properties ◽  
Laser Annealing ◽  
Optical Band Gap ◽  
Chemical Vapor ◽  
Rf Plasma ◽  
Excimer Laser Annealing ◽  
Maximum Value

AbstractThe material properties of laser-annealed a-Si:Nx films were investigated. The a-Si:Nx films for laser-annealing were deposited by rf plasma enhanced chemical vapor deposition (PECVD) with NH3 and SiH4 gas mixtures. At the 0.35 of NH3/SiH4 ratio, the optical band-gap was abruptly increased to 2.82 eV from 2.05 eV by laser-annealing which indicates that Si-N bonding comes to be notable at that ratio. The electrical conductivity showed the maximum value of 4× 10-6 S/cm at the 0.11 of NH3/SiH4 ratio where the grain growth and the increase of Si-N bonding are optimized for the enhancement of electrical conductivity. The σP/σD ratio which is related to the defects states for photo generation centers was decreased with increasing NH 3/SiH 4 ratio. Our experimental data showed that the optical band gap and electrical conductivity of laserannealed a-Si:Nx films were dominantly affected by the NH3/SiH4 ratio at the 250 mJ/cm2 of laser-annealing energy density.

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 Preparation and Thermoelectric Properties of Graphite/poly(3,4-ethyenedioxythiophene) Nanocomposites

Energies ◽  
2018 ◽  
Vol 11 (10) ◽  
pp. 2849 ◽  
Author(s):  
Yong Du ◽  
Haixia Li ◽  
Xuechen Jia ◽  
Yunchen Dou ◽  
Jiayue Xu ◽  
...  
Keyword(s):  
Electrical Conductivity ◽  
Seebeck Coefficient ◽  
Thermoelectric Properties ◽  
Power Factor ◽  
Oxidative Polymerization ◽  
Polymerization Process ◽  
Measurement Temperature ◽  
Temperature Range ◽  
Different Content

Graphite/poly(3,4-ethyenedioxythiophene) (PEDOT) nanocomposites were prepared by an in-situ oxidative polymerization process. The electrical conductivity and Seebeck coefficient of the graphite/PEDOT nanocomposites with different content of graphite were measured in the temperature range from 300 K to 380 K. The results show that as the content of graphite increased from 0 to 37.2 wt %, the electrical conductivity of the nanocomposites increased sharply from 3.6 S/cm to 80.1 S/cm, while the Seebeck coefficient kept almost the same value (in the range between 12.0 μV/K to 15.1 μV/K) at 300 K, which lead to an increased power factor. The Seebeck coefficient of the nanocomposites increased from 300 K to 380 K, while the electrical conductivity did not substantially depend on the measurement temperature. As a result, a power factor of 3.2 μWm−1 K−2 at 380 K was obtained for the nanocomposites with 37.2 wt % graphite.

Atomistic Calculations of Dopant Binding Energies in ZnGeP2

1997 ◽  
Vol 484 ◽  
Author(s):  
Ravindra Pandey ◽  
Melvin C. Ohmer ◽  
A. Costales ◽  
J. M. Recio
Keyword(s):  
Experimental Data ◽  
Band Gap ◽  
Interatomic Potential ◽  
Host Lattice ◽  
Binding Energies ◽  
First Principle ◽  
Atomistic Model ◽  
Group Iii ◽  
Atomistic Calculations

AbstractAtomistic model has been applied to study various cation dopants, namely Cu, Ag, B, Al, Ga and In in ZnGeP2. The pairwise interatomic potential terms representing the interaction of dopants with the host lattice ions are derived using first principle methods. Defect calculations based on Mott-Littleton methodology predict small binding energies for Cu and Ag substituting Zn in the lattice which are in agreement with the available experimental data. The group III dopants (i.e. B, Al, Ga and In) at the Ge site are predicted to have large binding energies for a hole except B which shows a distinct behavior. This may be due to large mismatch in atomic sizes of B and Ge. At the Zn site, the calculated binding energies of the group III dopants place donor levels in the middle of the band gap.

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 Enhanced Thermoelectric Properties of WS2/Single-Walled Carbon Nanohorn Nanocomposites

Crystals ◽  
2020 ◽  
Vol 10 (2) ◽  
pp. 140 ◽  
Author(s):  
Ji Hoon Kim ◽  
Seunggun Yu ◽  
Sang Won Lee ◽  
Seung-Yong Lee ◽  
Keun Soo Kim ◽  
...  
Keyword(s):  
Electrical Conductivity ◽  
Seebeck Coefficient ◽  
Thermoelectric Properties ◽  
High Frequency ◽  
Figure Of Merit ◽  
Thermoelectric Efficiency ◽  
Thermoelectric Figure ◽  
Carbon Nanohorns ◽  
Single Walled Carbon ◽  
High Frequency Induction

Recently, two-dimensional tungsten disulfide (WS2) has attracted attention as a next generation thermoelectric material due to a favorable Seebeck coefficient. However, its thermoelectric efficiency still needs to be improved due to the intrinsically low electrical conductivity of WS2. In the present study, thermoelectric properties of WS2 hybridized with highly conductive single-walled carbon nanohorns (SWCNHs) were investigated. The WS2/SWCNH nanocomposites were fabricated by annealing the mixture of WS2 and SWCNHs using a high-frequency induction heated sintering (HFIHS) system. By adding SWCNHs to WS2, the nanocomposites exhibited increased electrical conductivity and a slightly decreased Seebeck coefficient with the content of SWCNHs. Hence, the maximum power factor of 128.41 μW/mK2 was achieved for WS2/SWCNHs with 0.1 wt.% SWCNHs at 780 K, resulting in a significantly improved thermoelectric figure of merit (zT) value of 0.027 compared to that of pristine WS2 with zT 0.017.

scholarly journals Recent progress on PEDOT:PSS based polymer blends and composites for flexible electronics and thermoelectric devices

2020 ◽  
Vol 4 (11) ◽  
pp. 3130-3152 ◽  
Author(s):  
Yan Yang ◽  
Hua Deng ◽  
Qiang Fu
Keyword(s):  
Electrical Conductivity ◽  
Polymer Blends ◽  
Thermoelectric Properties ◽  
Flexible Electronics ◽  
Recent Progress ◽  
Thermoelectric Devices

Recent progress on PEDOT:PSS composites by incorporating various polymers and fillers through blending and mixing methods and main focus is put onto the electrical conductivity, stretchability and thermoelectric properties.

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.

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