Lattice dynamics and chemical bonding in Sb2Te3 from first-principles calculations

Wang, Bao-Tian; Souvatzis, Petros; Eriksson, Olle; Zhang, Ping

doi:10.1063/1.4919683

Cited by 23 publications

(17 citation statements)

References 41 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Wang et al observed imaginary frequencies in the calculated phonon spectra of relaxed Bi 2 Te 3 and Bi 2 Se 3 with LDA+SOI. Later, the same group found that the imaginary frequencies could be eliminated by adopting a larger supercell in the “frozen phonon” procedure, exemplified by the result of Sb 2 Te 3 . Chen et al reported that LDA provides a better description of phonon dispersions in Bi 2 Te 3 compared with the PBE calculations.…”

Section: Phonon Dispersion and Lattice Thermal Conductivity Of (Bi1–xmentioning

confidence: 99%

Complex Band Structures and Lattice Dynamics of Bi₂Te₃‐Based Compounds and Solid Solutions

Fang

et al. 2019

Adv Funct Materials

153

View full text Add to dashboard Cite

Bi 2 Te 3 -based compounds and derivatives are milestone materials in the fields of thermoelectrics (TEs) and topological insulators (TIs). They have highly complex band structures and interesting lattice dynamics, which are favorable for high TE performance as well as strong spin orbit and band inversion underlying topological physics. This review presents rational calculations of properties related to TEs and provides theoretical guidance for improving the TE performance of Bi 2 Te 3 -based materials. Although the band structures of these TE materials have been studied theoretically and experimentally for many years, there remain many controversies on band characteristics, especially the locations of band extrema and the exact values of bandgaps. Here, the key factors in the theoretical investigations of Bi 2 Te 3 , Bi 2 Se 3 , Sb 2 Te 3 , and their solid solutions are reviewed. The phonon spectra and lattice thermal conductivities of Bi 2 Te 3 -based materials are discussed. Electronic and phonon structures and TE transport calculations are discussed and reported in the context of better establishing computational parameters for these V 2 VI 3 -based materials. This review provides a useful guidance for analyzing and improving TE performance of Bi 2 Te 3 -based materials.nologies, including cooling and power generation. [1] They have been attracting increased attention in the last decade as a promising potential solution for harvesting waste heat to produce useful electrical power. The key challenge is to improve the efficiency of TE energy conversion, which is determined by the dimensionless figure of merit zT = S 2 σT/(κ e + κ L ), where S, σ, T, κ e , and κ L are the Seebeck coefficient, electrical conductivity, absolute temperature, and the electronic and lattice components of total thermal conductivity κ, respectively. [2] In order to improve zT, one can increase the numerator S 2 σ, which is also called power factor, and decrease the denominator κ. However, the tradeoff among the three properties makes it difficult to realize a high zT. [3] Since all three properties (S, σ, κ e ) are carrier concentration dependent, optimizations of the carrier concentration are needed for maximizing zT. [4] It is often convenient to evaluate TE materials through several empirical parameters, which can be combined into a term called the quality factor B ∼ N v /m I *κ L , [5] where N v is the band degeneracy and m I * is the inertial mass (m I * is equal to the band effective mass m b * for an isotropic single band). This suggests that high N v with low m b * and low κ L are beneficial for TE performance. However, materials such as Bi 2 Te 3 -based alloys, with the highest known roomtemperature TE performance, have complex band structures that are not well described in effective mass models. More sophisticated treatments involving the actual electronic structure are imperative.Since the discovery of the Seebeck effect, a rapid progress in TEs has been made in the 1950s and 1960s, when the classic TE materials Bi 2 Te 3 , ...

show abstract

Section: Phonon Dispersion and Lattice Thermal Conductivity Of (Bi1–xmentioning

confidence: 99%

Complex Band Structures and Lattice Dynamics of Bi₂Te₃‐Based Compounds and Solid Solutions

Fang

et al. 2019

Adv Funct Materials

153

View full text Add to dashboard Cite

show abstract

“…Such an approach has been widely used in the literatures [24,25,26]. In fact, it was previously shown that SOC has minor effects in the geometry optimization and phonon calculations [27,28].…”

Section: Methodsmentioning

confidence: 99%

High thermoelectric performance of the distorted bismuth(110) layer

Cheng

Liu

Zhang

et al. 2016

Phys. Chem. Chem. Phys.

View full text Add to dashboard Cite

The thermoelectric properties of distorted bismuth (110) layer are investigated using first-principles calculations combined with the Boltzmann transport equation for both electrons and phonons. To accurately predict the electronic and transport properties, the quasiparticle corrections with the GW approximation of many-body effects have been explicitly included. It is found that a maximum ZT value of 6.4 can be achieved for n-type system, which is essentially stemmed from the weak scattering of electrons. Moreover, we demonstrate that the distorted Bi layer remains high ZT values at relatively broad regions of both temperature and carrier concentration. Our theoretical work emphasizes that the deformation potential constant characterizing the electron-phonon scattering strength is an important paradigm for searching high thermoelectric performance materials.

show abstract

“…The inclusion of the vdW dispersion corrections gives a much better agreement with the experimental values and, in this case, the two lattice parameters a and c are overestimated and underestimated by approximately 0.7%, respectively. The importance of the long-range dispersive interactions in predicting ground states and describing the interlayer distance in different classes of materials has long been recognized [66][67][68][69][70].…”

Section: A Bulk Propertiesmentioning

confidence: 99%

Evolution of the topologically protected surface states in superconductorβ-Bi₂Pd from the three-dimensional to the two-dimensional limit

Wang

Margine

2017

J. Phys.: Condens. Matter

View full text Add to dashboard Cite

The recent discovery of topologically protected surface states in the noncentrosymmetric α-BiPd and the centrosymmetric β-Bi2Pd has renewed the interest in the Bi-Pd family of superconductors. Here, we employ first-principles calculations to investigate the structure, electronic, and topological features of β-Bi2Pd, in bulk and in thin films of various thicknesses. We find that the Van der Waals dispersion corrections are important for reproducing the experimental structural parameters, while the spin-orbit interaction is critical for properly describing the appearance of topological electronic states. By increasing the thickness of the slab, the Dirac-cone surface states and the Rashba-type surface states gradually emerge at 9 and 11 triple-layers.

show abstract

Lattice dynamics and chemical bonding in Sb2Te3 from first-principles calculations

Cited by 23 publications

References 41 publications

Complex Band Structures and Lattice Dynamics of Bi₂Te₃‐Based Compounds and Solid Solutions

Complex Band Structures and Lattice Dynamics of Bi₂Te₃‐Based Compounds and Solid Solutions

High thermoelectric performance of the distorted bismuth(110) layer

Evolution of the topologically protected surface states in superconductorβ-Bi₂Pd from the three-dimensional to the two-dimensional limit

Contact Info

Product

Resources

About

Lattice dynamics and chemical bonding in Sb2Te3 from first-principles calculations

Cited by 23 publications

References 41 publications

Complex Band Structures and Lattice Dynamics of Bi2Te3‐Based Compounds and Solid Solutions

Complex Band Structures and Lattice Dynamics of Bi2Te3‐Based Compounds and Solid Solutions

High thermoelectric performance of the distorted bismuth(110) layer

Evolution of the topologically protected surface states in superconductorβ-Bi2Pd from the three-dimensional to the two-dimensional limit

Contact Info

Product

Resources

About

Complex Band Structures and Lattice Dynamics of Bi₂Te₃‐Based Compounds and Solid Solutions

Complex Band Structures and Lattice Dynamics of Bi₂Te₃‐Based Compounds and Solid Solutions

Evolution of the topologically protected surface states in superconductorβ-Bi₂Pd from the three-dimensional to the two-dimensional limit