Thermoelectric properties of isoelectronically substituted bismuth compounds: a computational study

Liangruksa, Monrudee

doi:10.1088/2053-1591/aa6095

Cited by 8 publications

(4 citation statements)

References 35 publications

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“…[2][3][4][5][6][7] In 2010, Ruleova et al reported the thermoelectric properties of Bi 2 O 2 Se and they found that Bi 2 O 2 Se is an n-type semiconductor with a very low thermal conductivity and a relatively high gure of merit ZT about 0.2 at 800 K. 2 Several theoretical works were also conducted to explore its thermoelectric properties. [8][9][10][11] Second, Bi 2 O 2 Se has an ultrahigh electron mobility. [12][13][14][15][16][17] An earlier work in 2012 found that the room temperature Hall mobility of Bi 2 O 2 Se single crystal was on the order of 300 cm 2 s À1 V À1 .…”

Section: Introductionmentioning

confidence: 99%

Infrared and Raman spectra of Bi₂O₂X and Bi₂OX₂ (X = S, Se, and Te) studied from first principles calculations

Chen

et al. 2019

RSC Adv.

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Section: Introductionmentioning

confidence: 99%

Infrared and Raman spectra of Bi₂O₂X and Bi₂OX₂ (X = S, Se, and Te) studied from first principles calculations

Chen

et al. 2019

RSC Adv.

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“…in which τ, f v, δ are the relaxation time, the Fermi-Dirac distribution function, the group velocity, and the Dirac delta function, respectively; e is the elementary charge, µ is the chemical potential, and T is temperature. Different carrier concentrations were treated by the rigid band model [16].…”

Section: Computational Detailsmentioning

confidence: 99%

“…[15]. These methods do not improve the value of ZT to any considerable extent [15,16]. The highest values of ZT for bulk materials are usually around unity or a little higher [13,[17][18][19].…”

Section: Introductionmentioning

confidence: 99%

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

Tran

2020

Comm. in Phys.

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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.

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“…Since 2014, bismuth oxychalcogenides Bi 2 O 2 X (X = S, Se, and Te) have attracted considerable attention because of their excellent transport, optoelectronic, and thermoelectric properties, and for their potential applications as ternary non-van der Waals (VDW) two-dimensional (2D) semiconductors [1][2][3][4][5][6][7][8][9][10][11][12][13][14][15][16][17][18][19][20]. Bi 2 O 2 S has an orthorhombic structure with a Pnnm space group, and both Bi 2 O 2 Se and Bi 2 O 2 Te have a tetragonal structure with an I4/mmm space group, as shown in figure 1(a).…”

Section: Introductionmentioning

confidence: 99%

Temperature-dependent indirect gaps for two-dimensional bismuth oxychalcogenides probed by spectroscopic ellipsometry

Liu,

Chen,

Tuan Hung

et al. 2024

2D Mater.

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In-plane optical properties of two-dimensional bismuth oxychalcogenides Bi2O2X (X = S, Se, and Te) are reported for a wide spectral range of 0.73–6.42 eV and at temperatures of 4.5–500 K by spectroscopic ellipsometry. At room temperature, Bi2O2S, Bi2O2Se, and Bi2O2Te exhibit an indirect band gap of 1.18 ± 0.02, 0.95 ± 0.01, and 0.60 ± 0.01, respectively. As the temperature decreases, the indirect absorption edge of Bi2O2S undergoes a blueshift, while the indirect band gap of Bi2O2Se shows a redshift, and Bi2O2Te remains independent of temperature. The chalcogenide-dependent behavior as a function of temperature may be relevant to electron–phonon interactions in Bi2O2X materials. The observed pseudo-isotropic complex dielectric function and optical absorption coefficient by spectroscopic ellipsometry are directly compared with the first-principles calculations with a hybrid functional approach.

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Thermoelectric properties of isoelectronically substituted bismuth compounds: a computational study

Cited by 8 publications

References 35 publications

Infrared and Raman spectra of Bi₂O₂X and Bi₂OX₂ (X = S, Se, and Te) studied from first principles calculations

Infrared and Raman spectra of Bi₂O₂X and Bi₂OX₂ (X = S, Se, and Te) studied from first principles calculations

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

Temperature-dependent indirect gaps for two-dimensional bismuth oxychalcogenides probed by spectroscopic ellipsometry

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Thermoelectric properties of isoelectronically substituted bismuth compounds: a computational study

Cited by 8 publications

References 35 publications

Infrared and Raman spectra of Bi2O2X and Bi2OX2 (X = S, Se, and Te) studied from first principles calculations

Infrared and Raman spectra of Bi2O2X and Bi2OX2 (X = S, Se, and Te) studied from first principles calculations

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

Temperature-dependent indirect gaps for two-dimensional bismuth oxychalcogenides probed by spectroscopic ellipsometry

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Product

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Infrared and Raman spectra of Bi₂O₂X and Bi₂OX₂ (X = S, Se, and Te) studied from first principles calculations

Infrared and Raman spectra of Bi₂O₂X and Bi₂OX₂ (X = S, Se, and Te) studied from first principles calculations