First-principles calculations of charge carrier mobility and conductivity in bulk semiconductors and two-dimensional materials

Poncé, Samuel; Li, Wenbin; Reichardt, Sven; Giustino, Feliciano

doi:10.1088/1361-6633/ab6a43

Cited by 233 publications

(156 citation statements)

References 477 publications

(1,197 reference statements)

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“…Since InSe is a polar material, we expect the coupling of electrons to the long-wavelength LO phonons to be strong [44]. In order to better understand its importance, we separate the short-range (g S ) and long-range (g L ) contributions to the matrix elements as…”

Section: Band Structure and Phonon Spectrummentioning

confidence: 99%

“…This is due to the polar nature of monolayer InSe that causes a very strong long-range Fröhlich interaction, as discussed in Refs. [32] and [44].…”

Section: Scattering Ratesmentioning

confidence: 99%

“…This is due to the polar nature of monolayer InSe that causes a very strong long-range Fröhlich interaction, as discussed in Refs. [32,44]. In Figure 4, we show the calculated electron-phonon matrix elements at low-energy as a function of the angle between the initial and final wavevector around the Γ symmetry point for various phonon branches.…”

Section: Scattering Ratesmentioning

confidence: 99%

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Monte Carlo Study of Electronic Transport in Monolayer InSe

et al. 2019

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The absence of a band gap in graphene makes it of minor interest for field-effect transistors. Layered metal chalcogenides have shown great potential in device applications thanks to their wide bandgap and high carrier mobility. Interestingly, in the ever-growing library of two-dimensional (2D) materials, monolayer InSe appears as one of the new promising candidates, although still in the initial stage of theoretical studies. Here, we present a theoretical study of this material using density functional theory (DFT) to determine the electronic band structure as well as the phonon spectrum and electron-phonon matrix elements. The electron-phonon scattering rates are obtained using Fermi’s Golden Rule and are used in a full-band Monte Carlo computer program to solve the Boltzmann transport equation (BTE) to evaluate the intrinsic low-field mobility and velocity-field characteristic. The electron-phonon matrix elements, accounting for both long- and short-range interactions, are considered to study the contributions of different scattering mechanisms. Since monolayer InSe is a polar piezoelectric material, scattering with optical phonons is dominated by the long-range interaction with longitudinal optical (LO) phonons while scattering with acoustic phonons is dominated by piezoelectric scattering with the longitudinal (LA) branch at room temperature (T = 300 K) due to a lack of a center of inversion symmetry in monolayer InSe. The low-field electron mobility, calculated considering all electron-phonon interactions, is found to be 110 cm2V−1s−1, whereas values of 188 cm2V−1s−1 and 365 cm2V−1s−1 are obtained considering the long-range and short-range interactions separately. Therefore, the calculated electron mobility of monolayer InSe seems to be competitive with other previously studied 2D materials and the piezoelectric properties of monolayer InSe make it a suitable material for a wide range of applications in next generation nanoelectronics.

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Section: Band Structure and Phonon Spectrummentioning

confidence: 99%

“…This is due to the polar nature of monolayer InSe that causes a very strong long-range Fröhlich interaction, as discussed in Refs. [32] and [44].…”

Section: Scattering Ratesmentioning

confidence: 99%

Section: Scattering Ratesmentioning

confidence: 99%

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Monte Carlo Study of Electronic Transport in Monolayer InSe

et al. 2019

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“…Density functional theory (DFT) [8] and density functional perturbation theory (DFPT) [9] have enabled calculations of e-ph interactions from first principles. In turn, the e-ph interactions can be used in the Boltzmann transport equation (BTE) framework to predict electron scattering processes and charge transport [10][11][12][13][14][15][16][17][18][19][20][21][22]. The e-ph interactions computed with DFPT include all the contributions from the multipole expansion.…”

mentioning

confidence: 99%

Piezoelectric Electron-Phonon Interaction from Ab Initio Dynamical Quadrupoles: Impact on Charge Transport in Wurtzite GaN

et al. 2020

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First-principles calculations of e-ph interactions are becoming a pillar of electronic structure theory. However, the current approach is incomplete. The piezoelectric (PE) e-ph interaction, a long-range scattering mechanism due to acoustic phonons in noncentrosymmetric polar materials, is not accurately described at present. Current calculations include short-range e-ph interactions (obtained by interpolation) and the dipolelike Frölich long-range coupling in polar materials, but lack important quadrupole effects for acoustic modes and PE materials. Here we derive and compute the long-range e-ph interaction due to dynamical quadrupoles, and apply this framework to investigate e-ph interactions and the carrier mobility in the PE material wurtzite GaN. We show that the quadrupole contribution is essential to obtain accurate e-ph matrix elements for acoustic modes and to compute PE scattering. Our work resolves the outstanding problem of correctly computing e-ph interactions for acoustic modes from first principles, and enables studies of e-ph coupling and charge transport in PE materials.

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“…The first-principles T -matrix method introduced in the present work is therefore of high relevance for the further development of first-principles transport methodologies with high predictive power. [40][41][42][43][44][45] The details of our method which is implemented in the GPAW electronic-structure code [46][47][48] are described in Secs. II and III.…”

Section: Introductionmentioning

confidence: 99%

Atomistic T -matrix theory of disordered two-dimensional materials: Bound states, spectral properties, quasiparticle scattering, and transport

Kaasbjerg

2020

Phys. Rev. B

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In this work, we present an atomistic first-principles framework for modeling the low-temperature electronic and transport properties of disordered two-dimensional (2D) materials with randomly distributed point defects (impurities). The method is based on the T -matrix formalism in combination with realistic density-functional theory (DFT) descriptions of the defects and their scattering matrix elements. From the T -matrix approximations to the disorder-averaged Green's function (GF) and the collision integral in the Boltzmann transport equation, the method allows calculations of, e.g., the density of states (DOS) including contributions from bound defect states, the quasiparticle spectrum and the spectral linewidth (scattering rate), and the conductivity/mobility of disordered 2D materials. We demonstrate the method by examining these quantities in monolayers of the archetypal 2D materials graphene and transition metal dichalcogenides (TMDs) contaminated with vacancy defects and substitutional impurity atoms. By comparing the Born and T -matrix approximations, we also demonstrate a strong breakdown of the Born approximation for defects in 2D materials manifested in a pronounced renormalization of, e.g., the scattering rate by the higherorder T -matrix method. As the T -matrix approximation is essentially exact for dilute disorder, i.e., low defect concentrations (c dis 1) or density (n dis A −1 cell where A cell is the unit cell area), our first-principles method provides an excellent framework for modeling the properties of disordered 2D materials with defect concentrations relevant for devices. arXiv:1911.00530v1 [cond-mat.mes-hall] 1 Nov 2019

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First-principles calculations of charge carrier mobility and conductivity in bulk semiconductors and two-dimensional materials

Cited by 233 publications

References 477 publications

Monte Carlo Study of Electronic Transport in Monolayer InSe

Monte Carlo Study of Electronic Transport in Monolayer InSe

Piezoelectric Electron-Phonon Interaction from Ab Initio Dynamical Quadrupoles: Impact on Charge Transport in Wurtzite GaN

Atomistic T -matrix theory of disordered two-dimensional materials: Bound states, spectral properties, quasiparticle scattering, and transport

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