On the electronic structure and thermoelectric properties of BiTeBr and BiTeI single crystals and of BiTeI with the addition of BiI3 and CuI

Kulbachinskii, V. A.; Кытин, В. Г.; Kudryashov, A. A.; Кузнецов, А. Н.; Shevelkov, Аndrei V.

doi:10.1016/j.jssc.2012.05.037

Cited by 34 publications

(46 citation statements)

References 22 publications

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“…The scattering parameter r is essential for thermopower analysis, which equals −0.5 and 1.5 for acoustic phonon and ionized impurity scattering, respectively. Some BiTeI single crystals showed a carrier scattering process by acoustic phonons [44,45]. However, the mobility of our polycrystals shows a weak temperature dependence like the previous report [46], due to a combination of these two scattering processes near room temperature.…”

supporting

confidence: 46%

Two-dimensional thermoelectrics with Rashba spin-split bands in bulk BiTeI

Yang

Wang

et al. 2014

Phys. Rev. B

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The Rashba effect is interesting for thermoelectrics because of the unique spin-splitting band structure. By using bulk BiTeI with a giant Rashba effect as an example, we prove that the spin-splitting-induced constant density of states leads to a two-dimensional thermopower. The thermopower is higher as compared with that in spin-degenerate bands, primarily due to the lower Fermi level in the Rashba spin-splitting bands at given carrier concentrations. A quantitative relation between thermopower and the Rashba parameter is established. Furthermore, the internal electric field in the Rashba system can be beneficial to bond anharmonicity and low lattice thermal conductivity. We suggest that bulk materials with large Rashba effect may become potential candidates for efficient thermoelectricity.Arising from the atomic spin-orbital coupling (SOC) and inversion asymmetry, the Rashba effect has attracted considerable attention in the fields of spintronics, ferroelectrics, and superconducting electronics [1][2][3][4][5][6]. To what extent the Rashba-effect-induced spin splitting influences physical properties of solids is a fundamental condensed matter question. SOC gives rise to a perturbing operator equal to λ L · S for electrons, where L and S are the total orbital and spin angular momenta, and λ the coupling constant [7]. For solids without inversion center, spin can be tuned by internal electric field E z . The spin-orbital Hamiltonian has a Bychkov-Rashba form H SOC = α R ( σ × k) · z, where α R is the Rashba parameter and represents the strength of the Rashba effect (α R ∝ λE z ), σ the Pauli spin matrices, k the momentum, and z the electric field direction along the high-symmetry axis [8]. A prototype bulk material with a giant Rashba effect is BiTeI, in which the Rashba spin-splitting bands (RSBs) have been corroborated by the angle-resolved photoemission spectroscopy and firstprinciples calculations [9,10]. BiTeI becomes a topological insulator with closed band gap under pressure [11][12][13]. The heat-electricity converting thermoelectric effects are also strongly influenced by the band structures near the Fermi level; thus the Rashba effect may also offer unusual opportunities for thermoelectrics.The performance of thermoelectric materials is determined by the figure of merit ZT = S 2 T /ρκ, where S, T, ρ, and κ are the thermopower, absolute temperature, electrical resistivity, and thermal conductivity, respectively [14,15]. Thermopower enhancement without decreasing the carrier concentration (n) is actually a key to excellent thermoelectric materials. The electrical term S 2 n has been used to evaluate the intrinsic electrical property of thermoelectric materials [16,17]. Normally the degenerate or converged band structure is favored for large S 2 n and good thermoelectric properties [18][19][20].

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confidence: 46%

Two-dimensional thermoelectrics with Rashba spin-split bands in bulk BiTeI

Yang

Wang

et al. 2014

Phys. Rev. B

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“…In p-type doping, a peak ZT is up to 1.65 for SbTeI and 1.23 for BiTeI using classic τ =10 −14 s at 600 K. For bulk BiTeI, the related experimental transport coefficients can be found in ref. 51 with τ being 3.93 × 10 −14 s are plotted in Figure 11. At room temperature, the peak ZT reaches 1.11 for SbTeI and 0.87 for BiTeI, respectively.…”

Section: Main Calculated Results and Analysismentioning

confidence: 99%

Potential 2D thermoelectric materialATeI (A= Sb and Bi) monolayers from a first-principles study

Guo

Zhang

2017

Nanotechnology

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Lots of two-dimensional (2D) materials have been predicted theoretically, and further confirmed in experiment, which have wide applications in nanoscale electronic, optoelectronic and thermoelectric devices. Here, the thermoelectric properties of ATeI (A=Sb and Bi) monolayers are systematically investigated, based on semiclassical Boltzmann transport theory. It is found that spin-orbit coupling (SOC) has important effects on electronic transport coefficients in p-type doping, but neglectful influences on n-type ones. The room-temperature sheet thermal conductance is 14.2 WK −1 for SbTeI and 12.6 WK −1 for BiTeI, which are lower than one of most well-known 2D materials, such as transition-metal dichalcogenide, group IV-VI, group-VA and group-IV monolayers. By analyzing group velocities and phonon lifetimes, the very low sheet thermal conductance of ATeI (A=Sb and Bi) monolayers is mainly due to small group velocities. It is found that the high-frequency optical branches contribute significantly to the total thermal conductivity, being obviously different from usual picture with little contribution from optical branches. According to cumulative lattice thermal conductivity with respect to phonon mean free path (MFP), it is difficulty to further reduce lattice thermal conductivity by nanostructures. Finally, possible thermoelectric figure of merit ZT of ATeI (A=Sb and Bi) monolayers are calculated. It is found that the p-type doping has more excellent thermoelectric properties than n-type doping, and at room temperature, the peak ZT can reach 1.11 for SbTeI and 0.87 for BiTeI, respectively. These results make us believe that ATeI (A=Sb and Bi) monolayers may be potential 2D thermoelectric materials, and can stimulate further experimental works to synthesize these monolayers.

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“…[20] and [27], but similar to those from Refs. [21,24,25] despite the fact that in all these works BiTeBr was assumed to crystallize in SG P3m1 (or D 3d ). It must be stressed that the lattice parameters of both SG P3m1 and SG P 3m1 phases are very similar.…”

Section: A Characterization Of Bitebr At Room Conditionsmentioning

confidence: 99%

“…It has been found to be a good thermoelectric material exhibiting a similar thermoelectric efficiency at room temperature as Bi 2 Te 3 , the leading compound of highly efficient thermoelectric materials operating near room temperature [24,25]. Furthermore, recent calculations show that BiTeBr has very interesting properties that feature a larger Rashba spin splitting and larger band gap than BiTeCl and a larger splitting off from the bulk conduction band with more isotropic energy dispersion within the band gap region than BiTeI [22].…”

Section: Introductionmentioning

confidence: 99%

Structural, vibrational, and electrical study of compressed BiTeBr

et al. 2016

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Compresed BiTeBr has been studied from a joint experimental and theoretical perspective. Room-temperature x-ray diffraction, Raman scattering, and transport measurements at high pressures have been performed in this layered semiconductor and interpreted with the help of ab initio calculations. A reversible first-order phase transition has been observed above 6-7 GPa, but changes in structural, vibrational, and electrical properties have also been noted near 2 GPa. Structural and vibrational changes are likely due to the hardening of interlayer forces rather than to a second-order isostructural phase transition while electrical changes are mainly attributed to changes in the electron mobility. The possibility of a pressure-induced electronic topological transition and of a pressure-induced quantum topological phase transition in BiTeBr and other bismuth tellurohalides, like BiTeI, is also discussed.

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On the electronic structure and thermoelectric properties of BiTeBr and BiTeI single crystals and of BiTeI with the addition of BiI3 and CuI

Cited by 34 publications

References 22 publications

Two-dimensional thermoelectrics with Rashba spin-split bands in bulk BiTeI

Two-dimensional thermoelectrics with Rashba spin-split bands in bulk BiTeI

Potential 2D thermoelectric materialATeI (A= Sb and Bi) monolayers from a first-principles study

Structural, vibrational, and electrical study of compressed BiTeBr

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