First-principles mode-by-mode analysis for electron-phonon scattering channels and mean free path spectra in GaAs

Liu, Te‐Huan; Zhou, Jiawei; Liao, Bolin; Singh, David J.; Chen, Gang

doi:10.1103/physrevb.95.075206

Cited by 156 publications

(144 citation statements)

References 74 publications

(115 reference statements)

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“…(2), the δ functions enforce the energy conservation when a phonon is absorbed or emitted. For the numerical integration, the δ functions are often replaced by smearing functions such as Gaussian or Lorentzian, but this approach requires extremely fine q-point grids to reach a good convergence [36]. Alternatively, we use the analytic form of the band dispersion in Eq.…”

Section: B Scattering Ratesmentioning

confidence: 99%

Intrinsic Carrier Mobility of Cesium Lead Halide Perovskites

Kang

Han

2018

Phys. Rev. Applied

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Inorganic cesium-lead-halide perovskites (CsPbX 3 , where X = Cl, Br, and I) have recently emerged as promising semiconductors for photovoltaic and light-emitting devices. In this study, we investigate electronic and vibrational properties of CsPbX 3 using the density-functional-theory calculations. We explicitly evaluate k-dependent electron-phonon scattering rates of the polar longitudinal-optical phonon modes. The transport property at room temperature is then computed based on Boltzmann transport theory within the relaxation-time approximation. The computational results identify the fundamental limit of the carrier mobility and its dependence on the halide species. Our results show that different choices of X lead to the variation in the mobility by a factor of 3 to 5 depending on the carrier concentration between 10 15 and 10 18 cm −3 . The preferred carrier type (electron or hole) in terms of the mobility also varies with X . Through the detailed analysis on the band structures and scattering rates, we provide insights into the role of halide species in the transport properties.

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Section: B Scattering Ratesmentioning

confidence: 99%

Intrinsic Carrier Mobility of Cesium Lead Halide Perovskites

Kang

Han

2018

Phys. Rev. Applied

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“…The DP theory, as the simplest method to simplify the e-ph interaction, is widely applied to approximate the carrier relaxation time and mobility in previous studies [37]. In fact, there is increasing evidence in phosphorene [23], MoS 2 [38], GaAs [39,40], GaN [41] that DP theory overestimates the carrier relaxation time and the zT value. For example, the DP theory gives the zT value of phosphorene to be close to 1 [33], which is about an order of magnitude larger than that calculated with ab initio scattering methods [23].…”

Section: Electronic Properties and Ab Initio Electron-phonon Scatteringmentioning

confidence: 99%

Ab initio study on anisotropic thermoelectric transport in ternary pnictide KZnP

et al. 2019

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Strongly anisotropic bands near the Fermi level via band structure engineering have been proposed to enhance thermoelectric performance in functional materials. Recent works exhibit the presence of flat-and-dispersive-band-like strong anisotropy in a class of ternary transition metal pnictides. Taking KZnP as a representative example, here we investigate the thermoelectric properties of this class of materials based on first-principles calculations and semiclassical Boltzmann transport theory. Strikingly, the calculated lattice thermal conductivity k L shows a strong anisotropy with a small value of about 5.24 (2.58) W m −1 K −1 along the in-plane (out-of-plane) lattice direction at room temperature. Based on the electron relaxation time calculated from intensive ab initio electronphonon interactions, a thermoelectric figure of merit zT of 0.32 is predicted for n-type doped KZnP, about two times lower than the value estimated by the constant relaxation time approximation from deformation potential theory. Nanostructures with the characteristic length shorter than 13 nm can reduce the k L by 40%, enhancing zT to 0.52 along the c axis direction. This work supports that KZnP is a potential candidate for thermoelectric applications.

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“…In recent years, it has become possible to calculate the strength of e-ph scattering of semiconductors in the entire Brillouin zone (BZ) purely from first principles [20][21][22][23][24] . Methods for solving the linearized Boltzmann transport equation (BTE) and calculating the electronic transport coefficients from first principles have also been developed [25][26][27][28] . However, these methods suffer from a large computational cost.…”

Section: Introductionmentioning

confidence: 99%

Dominant electron-phonon scattering mechanisms inn-type PbTe from first principles

Cao¹,

Querales-Flores²,

Murphy

et al. 2018

Phys. Rev. B

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We present an ab-initio study that identifies the main electron-phonon scattering channels in n-type PbTe. We develop an electronic transport model based on the Boltzmann transport equation within the transport relaxation time approximation, fully parametrized from first-principles calculations that accurately describe the dispersion of the electronic bands near the band gap. Our computed electronic mobility as a function of temperature and carrier concentration is in good agreement with experiments. We show that longitudinal optical phonon scattering dominates electronic transport in n-type PbTe, while acoustic phonon scattering is relatively weak. We find that scattering due to soft transverse optical phonons is by far the weakest scattering mechanism, due to the symmetry-forbidden scattering between the conduction band minima and the zone center soft modes. Soft phonons thus play the key role in the high thermoelectric figure of merit of n-type PbTe: they do not degrade its electronic transport properties although they strongly suppress the lattice thermal conductivity. Our results suggest that materials like PbTe with soft modes that are weakly coupled with the electronic states relevant for transport may be promising candidates for efficient thermoelectric materials.

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First-principles mode-by-mode analysis for electron-phonon scattering channels and mean free path spectra in GaAs

Cited by 156 publications

References 74 publications

Intrinsic Carrier Mobility of Cesium Lead Halide Perovskites

Intrinsic Carrier Mobility of Cesium Lead Halide Perovskites

Ab initio study on anisotropic thermoelectric transport in ternary pnictide KZnP

Dominant electron-phonon scattering mechanisms inn-type PbTe from first principles

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