scholarly journals DFT Study on the Carrier Concentration and Temperature-Dependent Thermoelectric Properties of Antimony Selenide

2016 ◽  
Vol 2016 ◽  
pp. 1-7 ◽  
Author(s):  
Aditya Jayaraman ◽  
Abhijit Bhat Kademane ◽  
Muralikrishna Molli
Keyword(s):  
Thermal Conductivity ◽  
Electrical Conductivity ◽  
Thermoelectric Properties ◽  
Density Functional ◽  
Electronic Band Structure ◽  
Hole Concentration ◽  
Electronic Band ◽  
Electronic Thermal Conductivity ◽  
Increasing Temperature ◽  
Antimony Selenide

We present the thermoelectric properties of Antimony Selenide (Sb2Se3) obtained using first principles calculations. We investigated the electronic band structure using the FP-LAPW method within the sphere of the density functional theory. Thermoelectric properties were calculated using BoltzTrap code using the constant relaxation time (τ) approximation at three different temperatures 300 K, 600 K, and 800 K. Seebeck coefficient (S) was found to decrease with increasing temperature, electrical conductivity (σ/τ) was almost constant in the entire temperature range, and electronic thermal conductivity (κ/τ) increased with increasing temperature. With increase in temperature S decreased from 1870 μV/K (at 300 K) to 719 μV/K (at 800 K), electronic thermal conductivity increased from 1.56 × 1015 W/m K s (at 300 K) to 3.92 × 1015 W/m K s (at 800 K), and electrical conductivity decreased from 22 × 1019/Ω m s (at 300 K) to 20 × 1019/Ω m s (at 800 K). The thermoelectric properties were also calculated for different hole concentrations and the optimum concentration for a good thermoelectric performance over a large range of temperatures (from 300 K to 1000 K) was found for hole concentration around 1019 cm−3.

scholarly journals Valance Band Maximum and Thermoelectric Properties of Bi\(_2\)O\(_2\)Se: First-Principles Calculations

2020 ◽  
Vol 30 (3) ◽  
Author(s):  
Van Quang Tran
Keyword(s):  
Thermal Conductivity ◽  
Electrical Conductivity ◽  
Band Structure ◽  
First Principles ◽  
Density Functional ◽  
Electronic Band Structure ◽  
Transport Coefficients ◽  
Boltzmann Transport ◽  
Electronic Band ◽  
Band Maximum

Bi2O2Se has been known as a promising thermoelectric material with low thermal conductivity. Detail understanding of band structure is therefore important. In this report, by employing first-principles density functional theory and using primitive unit cell, the electronic band structure of Bi2O2Se is examined. The compound is found to be a narrow band gap semiconductor with very flat bands at the valence band maximum (VBM). Nevertheless, the curvature of energy surface at VBM is directional dependent. Overall, the heavy bands at VBM do not reduce drastically electrical conductivity. It is demonstrated by utilizing the solution of Boltzmann Transport Equation to compute the transport coefficients, i.e. the Seebeck coefficient, the electrical conductivity thereby the power factor and the electronic thermal conductivity. The figure of merit of the compound is also estimated and discussed. The p-type doping is suggested increasing the thermoelectric performance of the compound. All results are in good agreement with experiments and calculations reported earlier.

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.

First-principles study of electronic, optical and thermoelectric properties in cubic perovskite materials AgMO3 (M = V, Nb, Ta)

2014 ◽  
Vol 28 (10) ◽  
pp. 1450077 ◽  
Author(s):  
Asif Mahmood ◽  
Shahid M. Ramay ◽  
Hafiz Muhammad Rafique ◽  
Yousef Al-Zaghayer ◽  
Salah Ud-Din Khan
Keyword(s):  
Thermoelectric Properties ◽  
First Principles ◽  
Density Functional ◽  
Electronic Band Structure ◽  
Structural Parameters ◽  
Full Potential ◽  
Electronic Band ◽  
Functional Theory ◽  
Perovskite Materials ◽  
Linearized Augmented Plane Wave

In this paper, first-principles calculations of structural, electronic, optical and thermoelectric properties of AgMO 3 ( M = V , Nb and Ta ) have been carried out using full potential linearized augmented plane wave plus local orbitals method ( FP - LAPW + lo ) and BoltzTraP code within the framework of density functional theory (DFT). The calculated structural parameters are found to agree well with the experimental data, while the electronic band structure indicates that AgNbO 3 and AgTaO 3 are semiconductors with indirect bandgaps of 1.60 eV and 1.64 eV, respectively, between the occupied O 2p and unoccupied d states of Nb and Ta . On the other hand, AgVO 3 is found metallic due to the overlapping behavior of states across the Fermi level. Furthermore, optical properties, such as dielectric function, absorption coefficient, optical reflectivity, refractive index and extinction coefficient of AgNbO 3 and AgTaO 3, are calculated for incident photon energy up to 50 eV. Finally, we calculate thermo power for AgNbO 3 and AgTaO 3 at fixed doping 1019 cm-3. Electron doped thermo power of AgNbO 3 shows significant increase over AgTaO 3 with temperature.

Thermoelectric Properties of Sm Doped CaMnO3 Using Density Functional Theory Method

2020 ◽  
Vol 1010 ◽  
pp. 334-338
Author(s):  
Abdullah Chik ◽  
Ruhiyuddin Mohd Zaki ◽  
Akeem Adekunle Adewale ◽  
Faizul Che Pa ◽  
Yeoh Cheow Keat
Keyword(s):  
Thermal Conductivity ◽  
Density Functional Theory ◽  
High Temperature ◽  
Seebeck Coefficient ◽  
Temperature Dependence ◽  
Band Gap ◽  
Thermoelectric Properties ◽  
Density Functional ◽  
Electronic Band ◽  
Functional Theory

The electronic structure and thermoelectric properties of CaMnO3 doped with 8% and 17% f block element Sm using first principles calculations and semi-classic Boltzmann theory were presented in this paper. The G-type AFM phase is most stable among five phases for CaMnO3, however, with 8% and 17% Sm doping, these compounds became nonmagnetic phases. CaMnO3 calculated electronic band structure shows an indirect band gap of 0.523 eV, which is underestimated by the density functional theory (DFT) calculations but the band gap explains the semiconducting behavior. However, with 8% and 17% Sm doping, the electronic bandstructure of these compounds exhibit metallic behavior, with Sm and Mn 3d electrons contributing to conduction band, increasing the magnitude of conductivity for doped compounds. All temperature dependence Seebeck coefficient plots show n-typed conduction for all compound with reduced magnitude of Seebeck coefficient for doped compounds. The temperature dependence thermal conductivity plot shows overall thermal conductivity is reduced in Sm doped compound. CaMnO3 with 17% Sm doping exhibit much higher ZT of 0.32 at 800 K showing enhanced thermoelectric properties at high temperature and suitability or high temperature energy conversion devices.

High-Temperature Thermoelectric Properties of Silicon Boride Ceramics as a Smart Material

1999 ◽  
Vol 604 ◽  
Author(s):  
Noriyuki Takashima ◽  
Yasuo Azuma ◽  
Jun-Ichi Matsushita
Keyword(s):  
Thermal Conductivity ◽  
Electrical Conductivity ◽  
High Temperature ◽  
Seebeck Coefficient ◽  
Relative Density ◽  
Thermoelectric Properties ◽  
Room Temperature ◽  
Sintering Temperature ◽  
Smart Material ◽  
Increasing Temperature

AbstractSeveral silicon boride phases such as SiB4, SiB6, SiB6-x, SiB6+x, and Si11B31, were previously reported. Among them, SiB6has proved to be a potentially useful material because of its excellent electrical conductivity, high degree of hardness, moderate melting point, and low specific gravity. The sintering conditions and thermoelectric properties of silicon boride (SiB6) ceramics produced by hot pressing were investigated in order to determine the suitability of this material for high-temperature thermoelectric applications as a smart material. The relative density increased with increasing sintering temperature. With a sintering temperature of 1923 K, a sintered body having a relative density of more than 99% was obtained. X-ray diffraction analysis showed no crystalline phase other than SiB6 in the sintered body. The specimens were prepared for measurement of the electrical conductivity and Seebeck coefficient by the D.C. four-terminal method. The thermal conductivity of SiB6 was obtained by calculation from the thermal diffusivity and specific heat capacity of the specimen. The electrical conductivity of SiB6 increased with increasing temperature. The electrical conductivity of the polycrystalline SiB6 (99% dense) was 0.5 to 1.1 × 103 S/m at 298 to 1273 K. The thermal conductivity decreased with increasing temperature in the range of room temperature to 1273 K. The thermal conductivity was 9.1 to 2.5 W/mK in the range of room temperature to 1273 K. The Seebeck coefficient of SiB6 increased with increasing temperature. The Seebeck coefficient of SiB6 was 140 × 10−6 V/K at 1273 K. The figure of merit Z of SiB6 increased with increasing temperature. The Z of SiB6 reached 8.1 × 10−6/K at 1273 K. The ZT value is useful to evaluate the ability of thermoelectric materials. The ZT value reached 0.01 at 1273 K. Based on the results, SiB6 showed very good thermoelectric material characteristics at high temperature.

Structural, Optoelectronic and Thermoelectric Properties of Ternary CaBe2X2 (X = N, P, As, Sb, Bi) Compounds

2018 ◽  
Vol 73 (10) ◽  
pp. 965-973 ◽  
Author(s):  
Abdul Ahad Khan ◽  
Aziz Ur Rehman ◽  
A. Laref ◽  
Masood Yousaf ◽  
G. Murtaza
Keyword(s):  
Band Gap ◽  
Thermoelectric Properties ◽  
Density Functional ◽  
Electronic Band Structure ◽  
Structural Parameters ◽  
Infrared Region ◽  
Ultraviolet Region ◽  
Thermo Electric ◽  
Electronic Band ◽  
Electron Charge Density

AbstractThe structural, electronic, optical and thermoelectric properties of ternary CaBe2X2 (X = N, P, As, Sb and Bi) have been investigated comprehensively for the first time using density functional theory. All the compounds are optimized to obtain their ground states. Computed structural parameters agree to the available experimental results. Electronic band structure calculations reveal the semiconducting nature of the compounds, while bang gap decreases by changing the anion X from N to Bi the band gap decreases. In the valence band, major contribution is due to X-p state, while in conduction band (CB) the major contribution is mainly due to the Ca-d state. Furthermore, electron charge density plots reveal ionic bonding character with small covalent bonding. Optical properties are calculated in detail. Static value of refractive index shows inverse variation with band gap. The refractive indices of these compounds are high in the infrared region and gradually decreased in the visible and ultraviolet region. The thermoelectric properties are studied using Boltzmann statistics through BoltzTraP code. High optical conductivity peaks and figure of merits (ZT) for compounds reveal that they are good candidates for the optoelectronics and thermo-electric devices.

Ab initio calculation on the Optical Properties of AA- Stacked two dimensional Graphene, Silicene, Germanene, and Stanene

2018 ◽  
Vol 1 (1) ◽  
pp. 46-50
Author(s):  
Rita John ◽  
Benita Merlin
Keyword(s):  
Optical Properties ◽  
Band Structure ◽  
Density Functional ◽  
Electronic Band Structure ◽  
Complex Refractive Index ◽  
Single Layer ◽  
Generalized Gradient ◽  
Electronic Band ◽  
Wide Range ◽  
Optical Region

In this study, we have analyzed the electronic band structure and optical properties of AA-stacked bilayer graphene and its 2D analogues and compared the results with single layers. The calculations have been done using Density Functional Theory with Generalized Gradient Approximation as exchange correlation potential as in CASTEP. The study on electronic band structure shows the splitting of valence and conduction bands. A band gap of 0.342eV in graphene and an infinitesimally small gap in other 2D materials are generated. Similar to a single layer, AA-stacked bilayer materials also exhibit excellent optical properties throughout the optical region from infrared to ultraviolet. Optical properties are studied along both parallel (||) and perpendicular ( ) polarization directions. The complex dielectric function (ε) and the complex refractive index (N) are calculated. The calculated values of ε and N enable us to analyze optical absorption, reflectivity, conductivity, and the electron loss function. Inferences from the study of optical properties are presented. In general the optical properties are found to be enhanced compared to its corresponding single layer. The further study brings out greater inferences towards their direct application in the optical industry through a wide range of the optical spectrum.

First principles calculation of structural, electronic and optical properties of (001) and (110) growth axis (InN)/(GaN)n superlattices

2021 ◽  
Vol 67 (1 Jan-Feb) ◽  
pp. 7
Author(s):  
B. Bachir Bouiadjra ◽  
N. Mehnane ◽  
N. Oukli
Keyword(s):  
Optical Properties ◽  
Density Functional ◽  
Electronic Band Structure ◽  
Scale Up ◽  
Energy Scale ◽  
First Principles Calculation ◽  
Full Potential ◽  
Electronic Band ◽  
Electronic And Optical Properties ◽  
Growth Axis

Based on the full potential linear muffin-tin orbitals (FPLMTO) calculation within density functional theory, we systematically investigate the electronic and optical properties of (100) and (110)-oriented (InN)/(GaN)n zinc-blende superlattice with one InN monolayer and with different numbers of GaN monolayers. Specifically, the electronic band structure calculations and their related features, like the absorption coefficient and refractive index of these systems are computed over a wide photon energy scale up to 20 eV. The effect of periodicity layer numbers n on the band gaps and the optical activity of (InN)/(GaN)n SLs in the both  growth axis (001) and (110) are examined and compared. Because of prospective optical aspects of (InN)/(GaN)n such as light-emitting applications, this theoretical study can help the experimental measurements.

scholarly journals Research on Molecular Structure and Electronic Properties of Ln3+ (Ce3+, Tb3+, Pr3+)/Li+ and Eu2+ Co-Doped Sr2Si5N8 via DFT Calculation

Molecules ◽  
2021 ◽  
Vol 26 (7) ◽  
pp. 1849
Author(s):  
Ziqian Yin ◽  
Meijuan Li ◽  
Jianwen Zhang ◽  
Qiang Shen
Keyword(s):  
Molecular Structure ◽  
Energy Level ◽  
Density Functional ◽  
Formation Energy ◽  
Electronic Band Structure ◽  
Blue Shift ◽  
Lanthanide Ions ◽  
Partial Replacement ◽  
Electronic Band ◽  
Charge Imbalance

We use density functional theory (DFT) to study the molecular structure and electronic band structure of Sr2Si5N8:Eu2+ doped with trivalent lanthanides (Ln3+ = Ce3+, Tb3+, Pr3+). Li+ was used as a charge compensator for the charge imbalance caused by the partial replacement of Sr2+ by Ln3+. The doping of Ln lanthanide atom causes the structure of Sr2Si5N8 lattice to shrink due to the smaller atomic radius of Ln3+ and Li+ compared to Sr2+. The doped structure’s formation energy indicates that the formation energy of Li+, which is used to compensate for the charge imbalance, is the lowest when the Sr2 site is doped. Thus, a suitable Li+ doping site for double-doped lanthanide ions can be provided. In Sr2Si5N8:Eu2+, the doped Ce3+ can occupy partly the site of Sr12+ ([SrN8]), while Eu2+ accounts for Sr12+ and Sr22+ ([SrN10]). When the Pr3+ ion is selected as the dopant in Sr2Si5N8:Eu2+, Pr3+ and Eu2+ would replace Sr22+ simultaneously. In this theoretical model, the replacement of Sr2+ by Tb3+ cannot exist reasonably. For the electronic structure, the energy level of Sr2Si5N8:Eu2+/Li+ doped with Ce3+ and Pr3+ appears at the bottom of the conduction band or in the forbidden band, which reduces the energy bandgap of Sr2Si5N8. We use DFT+U to adjust the lanthanide ion 4f energy level. The adjusted 4f-CBM of CeSr1LiSr1-Sr2Si5N8 is from 2.42 to 2.85 eV. The energy range of 4f-CBM in PrSr1LiSr1-Sr2Si5N8 is 2.75–2.99 eV and its peak is 2.90 eV; the addition of Ce3+ in EuSr1CeSr1LiSr1 made the 4f energy level of Eu2+ blue shift. The addition of Pr3+ in EuSr2PrSr2LiSr1 makes part of the Eu2+ 4f energy level blue shift. Eu2+ 4f energy level in EuSr2CeSr1LiSr1 is not in the forbidden band, so Eu2+ is not used as the emission center.

Effects of Ce filling fraction and Fe content on the thermoelectric properties of Co-rich CeyFexCo4−xSb12

2001 ◽  
Vol 16 (3) ◽  
pp. 837-843 ◽  
Author(s):  
Xinfeng Tang ◽  
Lidong Chen ◽  
Takashi Goto ◽  
Toshio Hirai
Keyword(s):  
Thermal Conductivity ◽  
Thermoelectric Properties ◽  
Figure Of Merit ◽  
Single Phase ◽  
Lattice Thermal Conductivity ◽  
Hole Concentration ◽  
Thermoelectric Figure Of Merit ◽  
Thermoelectric Figure ◽  
Filling Fraction ◽  
Fe Content

Single-phase filled skutterudite compounds, CeyFexCo4−xSb12 (x = 0 to 3.0, y = 0 to 0.74), were synthesized by a melting method. The effects of Fe content and Ce filling fraction on the thermoelectric properties of CeyFexCo4−xSb12 were investigated. The lattice thermal conductivity of Ce-saturated CeyFexCo4−xSb12, y being at the maximum corresponding to x, decreased with increasing Fe content (x) and reached its minimum at about x = 1.5. When x was 1.5, lattice thermal conductivity decreased with increasing Ce filling fraction till y = 0.3 and then began to increase after reaching the minimum at y = 0.3. Hole concentration and electrical conductivity of Cey Fe1.5Co2.5Sb12 decreased with increasing Ce filling fraction. The Seebeck coefficient increased with increasing Ce filling fraction. The greatest dimensionless thermoelectric figure of merit T value of 1.1 was obtained at 750 K for the composition of Ce0.28Fe1.52Co2.48Sb12.

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