Subscribe to the gold package and get unlimited access to Shamra Academy
Register a new userUnderstanding the electronic and phonon transport properties of thermoelectric material BiCuSeO: a first-principles study
148
0
0.0
(
0
)
Ask ChatGPT about the research
No Arabic abstract
Using first-principles pseudopotential method and Boltzmann transport theory, we give a comprehensive understanding of the electronic and phonon transport properties of thermoelectric material BiCuSeO. By choosing proper hybrid functional for the exchange-correlation energy, we find that the system is semiconducting with a direct band gap of ~0.8 eV, which is quite different from those obtained previously using standard functionals. Detailed analysis of a three-dimensional energy band structure indicates that there is a valley degeneracy of eight around the valence band maximum, which leads to a sharp density of states and is responsible for a large p-type Seebeck coefficient. Moreover, we find that the density of states effective masses are much larger and results in very low hole mobility of BiCuSeO. On the other hand, we find larger atomic displacement parameters for the Cu atoms, which indicates that the stronger anharmonicity of BiCuSeO may originate from the rattling behavior of Cu instead of previously believed Bi atoms.
rate research
Read More
It is generally assumed in the thermoelectric community that the lattice thermal conductivity of a given material is independent of the electronic properties. This perspective is however questionable since the electron-phonon coupling could have certain effects on both the carrier and phonon transport, which in turn will affect the thermoelectric properties. Using SiGe compound as a prototypical example, we give an accurate prediction of the carrier relaxation time by considering scattering from all the phonon modes, as opposed to the simple deformation potential theory. It is found that the carrier relaxation time does not change much with the concentration, which is however not the case for the phonon transport where the lattice thermal conductivity can be significantly reduced by electron-phonon coupling at higher carrier concentration. As a consequence, the figure-of-merit of SiGe compound is obviously enhanced at optimized carrier concentration, and becomes more pronounced at elevated temperature.
The electronic and phonon transport properties of quaternary tetradymite BiSbSeTe2 are investigated using first-principles approach and Boltzmann transport theory. Unlike the binary counterpart Bi2Te3, we obtain a pair of Rashba splitting bands induced by the absence of inversion center. Such unique characteristic could lead to a large Seebeck coefficient even at relatively higher carrier concentration. Besides, we find an ultralow lattice thermal conductivity of BiSbSeTe2, especially along the interlayer direction, which can be traced to the extremely small phonon relaxation time mainly induced by the mixed covalent bonds. As a consequence, a considerably large ZT value of ~2.0 can be obtained at 500 K, indicating that the unique lattice structure of BiSbSeTe2 caused by isoelectronic substitution could be an advantage to achieving high thermoelectric performance.
We present a first-principles study of the electronic, magnetic, and transport properties of the topological insulator Bi$_{2}$Te$_{3}$ doped with Mn atoms in substitutional (Mn$_{rm Bi}$) and interstitial van der Waals gap positions (Mn$_{rm i}$), which act as acceptors and donors, respectively. The effect of native Bi$_{rm Te}$- and Te$_{rm Bi}$-antisite defects and their influence on calculated electronic transport properties is also investigated. We have studied four models representing typical cases, namely (i) Bi$_{2}$Te$_{3}$ with and without native defects, (ii) Mn$_{rm Bi}$ defects with and without native defects, (iii) the same but for Mn$_{rm i}$ defects, and (iv) the combined presence of Mn$_{rm Bi}$ and Mn$_{rm i}$. It was found that lattice relaxations around Mn$_{rm Bi}$ defects play an important role for both magnetic and transport properties. The resistivity is strongly influenced by the amount of carriers, their type, and by the relative positions of the Mn-impurity energy levels and the Fermi energy. Our results indicate strategies to tune bulk resistivities, and also help to uncover the location of Mn atoms in measured samples. Calculations indicate that at least two of the considered defects have to be present simultaneously in order to explain the experimental observations, and the role of interstitials may be more important than expected.
Strain engineering is a very effective method to continuously tune the electronic, topological, optical and thermoelectric properties of materials. In this work, strain-dependent phonon transport of recently-fabricated antimonene (Sb monolayer) under biaxial strain is investigated from a combination of first-principles calculations and the linearized phonon Boltzmann equation. It is found that the ZA dispersion of antimonene with strain less than -1% gives imaginary frequencies, which suggests that compressive strain can induce structural instability. Experimentally, it is possible to enhance structural stability by tensile strain. Calculated results show that lattice thermal conductivity increases with strain changing from -1% to 6%, and lattice thermal conductivity at 6% strain is 5.6 times larger than that at -1% strain at room temperature. It is interesting that lattice thermal conductivity is in inverse proportion to buckling parameter $h$ in considered strain range. Such a strain dependence of lattice thermal conductivity is attributed to enhanced phonon lifetimes caused by increased strain, while group velocities have a decreased effect on lattice thermal conductivity with increasing strain. It is found that acoustic branches dominate the lattice thermal conductivity over the full strain range. The cumulative room-temperature lattice thermal conductivity at -1% strain converges to maximum with phonon mean free path (MFP) at 50 nm, while one at 6% strain becomes as large as 44 $mathrm{mu m}$, which suggests that strain can give rise to very strong size effects on lattice thermal conductivity in antimonene. These results may provide guidance on fabrication techniques of antimonene, and offer perspectives on tuning lattice thermal conductivity by size and strain for applications of thermal management and thermoelectricity.
We present results of electronic band structure, Fermi surface and electron transport properties calculations in orthorhombic $n$- and $p$-type SnSe, applying Korringa-Kohn-Rostoker method and Boltzmann transport approach. The analysis accounted for temperature effect on crystallographic parameters in $Pnma$ structure as well as the phase transition to $CmCm$ structure at $T_csim 807 $K. Remarkable modifications of conduction and valence bands were notified upon varying crystallographic parameters within the structure before $T_c$, while the phase transition mostly leads to jump in the band gap value. The diagonal components of kinetic parameter tensors (velocity, effective mass) and resulting transport quantity tensors (electrical conductivity $sigma$, thermopower $S$ and power factor PF) were computed in wide range of temperature ($15-900 $K) and, hole ($p-$type) and electron ($n-$type) concentration ($10^{17}-10^{21}$ cm$^{-3}$). SnSe is shown to have strong anisotropy of the electron transport properties for both types of charge conductivity, as expected for the layered structure. In general, $p$-type effective masses are larger than $n$-type ones. Interestingly, $p$-type SnSe has strongly non-parabolic dispersion relations, with the pudding-mold-like shape of the highest valence band. The analysis of $sigma$, $S$ and PF tensors indicates, that the inter-layer electron transport is beneficial for thermoelectric performance in $n$-type SnSe, while this direction is blocked in $p$-type SnSe, where in-plane transport is preferred. Our results predict, that $n$-type SnSe is potentially even better thermoelectric material than $p$-type one. Theoretical results are compared with single crystal $p$-SnSe measurements, and good agreement is found.
Log in to be able to interact and post comments
comments
Fetching comments
Sign in to be able to follow your search criteria
