Limitations of ab initio methods to predict the electronic-transport properties of two-dimensional semiconductors: the computational example of 2H-phase transition metal dichalcogenides

Gaddemane, Gautam; Gopalan, Sanjay; Put, Maarten L. Van de; Fischetti, Massimo V.

doi:10.1007/s10825-020-01526-1

Cited by 29 publications

(20 citation statements)

References 69 publications

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“…We obtained an electron mobility of 154 cm 2 V −1 s −1 when using the LDA exchange-correlation functional. We do not observe much dependence on the exchange-correlation functional used to perform DFT calculations for InSe as compared to the dependence in WS 2 [53], thanks to the reduced role played by the intervalley scattering at low fields.…”

Section: Discussionmentioning

confidence: 62%

“…Note that this difference arises only from the choice of the exchange-correlation used to perform the DFT calculations. Nevertheless, the difference in the electron mobility between the two cases discussed above is much smaller than what was found in the case of WS 2 [53]. The weaker dependence on the choice of the exchange-correlation functional of the calculated mobility in InSe, compared to the case of WS 2 , is due to the smaller role played by intervalley scattering in InSe than in WS 2 .…”

Section: Mobility Calculationsmentioning

confidence: 66%

“…Regarding the 'bigger issue', (namely, is the use of any functional, hybrid or not, that yields a 'better' band structure, going to yield also more accurate electron-phonon matrix elements?) we think that the answer is a 'probably not', given the degree of empiricism embedded in all models of the exchange and correlation functionals and the 'pseudization' of the wavefunctions and given our past experience [53].…”

Section: Mobility Calculationsmentioning

confidence: 98%

“…Recently, in [53], it has been shown that, at least in some cases, different choices of exchange-correlation functionals and even pseudopotentials can result in vastly different results for the carrier mobility calculated using DFT. Therefore, we have repeated our calculations using the same ONCV pseudopotentials using the local-density approximation (LDA) exchange functional in lieu of GGA-PBE in order to assess the sensitivity of our results to the different "flavors" of DFT used.…”

Section: Mobility Calculationsmentioning

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: Discussionmentioning

confidence: 62%

Section: Mobility Calculationsmentioning

confidence: 66%

Section: Mobility Calculationsmentioning

confidence: 98%

Section: Mobility Calculationsmentioning

confidence: 99%

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Monte Carlo Study of Electronic Transport in Monolayer InSe

et al. 2019

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“…The likely reason for the failure of EPW in this test is that in EPW the wavefunctions are rotated as scalars even in the presence of SOC, rather than as spinors as they should (that is, the rotation in spin space is missing). Further investigation of this discrepancy is critical, since the large errors in EPW for the coarse-grid e-ph matrix elements will propagate to the interpolated matrix elements on fine grids, giving incorrect results in calculations including SOC carried out with EPW [46].…”

Section: E-ph Matrix Elements On Coarse Gridsmentioning

confidence: 99%

Perturbo: A software package for ab initio electron–phonon interactions, charge transport and ultrafast dynamics

Zhou

Park

et al. 2021

Computer Physics Communications

166

195

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Perturbo is a software package for first-principles calculations of charge transport and ultrafast carrier dynamics in materials. The current version focuses on electron-phonon interactions and can compute phonon-limited transport properties such as the conductivity, carrier mobility and Seebeck coefficient. It can also simulate the ultrafast nonequilibrium electron dynamics in the presence of electron-phonon scattering. Perturbo uses results from density functional theory and density functional perturbation theory calculations as input, and employs Wannier interpolation to reduce the computational cost. It supports norm-conserving and ultrasoft pseudopotentials, spin-orbit coupling, and polar electron-phonon corrections for bulk and 2D materials. Hybrid MPI plus OpenMP parallelization is implemented to enable efficient calculations on large systems (up to at least 50 atoms) using high-performance computing. Taken together, Perturbo provides efficient and broadly applicable ab initio tools to investigate electron-phonon interactions and carrier dynamics quantitatively in metals, semiconductors, insulators, and 2D materials.

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