Mobility of two-dimensional materials from first principles in an accurate and automated framework

Sohier, Thibault; Campi, Davide; Marzari, Nicola; Gibertini, Marco

doi:10.1103/physrevmaterials.2.114010

Cited by 132 publications

(187 citation statements)

References 120 publications

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“…27 and 63, are not taken into account in the present study. This can explain some discrepancy with the results obtained from first principles [28,36,37]. Moreover, under realistic conditions, charge carriers are subject to extrinsic scattering by impurities, defects, and substrates, which could further reduce the mobility by orders of magnitude.…”

Section: Resultsmentioning

confidence: 72%

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Interplay between in-plane and flexural phonons in electronic transport of two-dimensional semiconductors

Руденко

Lugovskoi²,

Mauri³

et al. 2019

Phys. Rev. B

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Out-of-plane vibrations are considered as the dominant factor limiting the intrinsic carrier mobility of suspended two-dimensional materials at low carrier concentrations. Anharmonic coupling between in-plane and flexural phonon modes is usually excluded from the consideration. Here we present a theory for the electron-phonon scattering, in which the anharmonic coupling between acoustic phonons is systematically taken into account. Our theory is applied to the typical group V twodimensional semiconductors: hexagonal phosphorus, arsenic, and antimony. We find that the role of the flexural modes is essentially suppressed by their coupling with in-plane modes. At dopings lower than 10 12 cm −2 the mobility reduction does not exceed 30%, being almost independent of the concentration. Our findings suggest that compared to in-plane phonons, flexural phonons are considerably less important in the electronic transport of two-dimensional semiconductors, even at low carrier concentrations.

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Section: Resultsmentioning

confidence: 72%

“…However, only little attention to this problem has been given in the context of conventional semiconductors [24]. Despite the availability of advanced ab initio computational techniques developed to describe electron-phonon scattering [25][26][27][28], their applicability is limited with respect to the above-mentioned effects.…”

Section: Introductionmentioning

confidence: 99%

Interplay between in-plane and flexural phonons in electronic transport of two-dimensional semiconductors

Руденко

Lugovskoi²,

Mauri³

et al. 2019

Phys. Rev. B

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“…4(b), the room-temperature hole carrier mobilities of MoS 2 , MoSe 2 and MoTe 2 are 42, 690, and 176 cm 2 /Vs at the low carrier concentration, respectively. It is noteworthy that the mobility of 1T -MoSe 2 is much higher than that of 1H-phase TMDCs in experiments and predicted calculations 15,16,[77][78][79][80][81][82][83] . Here are two important factors need to be considered.…”

Section: Resultsmentioning

confidence: 99%

Large thermoelectric power factor of high-mobility transition-metal dichalcogenides with 1T″ phase

Wan

Ren

et al. 2020

Phys. Rev. Research

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The experimental studies about monolayer transition metal dichalcogenides in the recent year reveal this kind of compounds have many metastable phases with unique physical properties, not just 1H phases. Here, we focus on the 1T phase and systematically investigate the electronic structures and transport properties of MX2 (M=Mo, W; X=S, Se, Te) using the first-principles calculations with Boltzmann transport theory. And among them, only three molybdenum compounds has small direct bandgap at K point, which derive from the distortion of octahedral-coordination [MoX6]. For these three cases, hole carrier mobility of MoSe2 is estimated as 690 cm 2 /Vs at room temperature, far more high than that of other two MoX2. For the reason, the combination of the modest carrier effective mass and weak electron-phonon coupling lead to the outstanding transport performance of MoSe2. The Seebeck coefficient of MoSe2 is also evaluated as high as ∼ 300 µV/K at room temperature. Due to the temperature dependent mobility of T −1.9 and higher Seebeck coefficient at low temperature, it is found that MoSe2 has a large thermoelectric power factor around 6 10 −3 W/mK 2 in the low to intermediate temperature range. The present results suggests 1T MoSe2 maybe a excellent candidate for thermoelectric material.As is well-known, prevalent TE materials are heavilydoped small-bandgap semiconductors [60][61][62] , which can hold the balance between high Seebeck coefficient of semiconductor and high electrical conductivity of metals. Therefore, in the present work, we focus on the 1T phase of transitionmetal dichalcogenides with small bandgap, such as 0.1 eV in arXiv:1907.12037v2 [cond-mat.mtrl-sci]

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“…Other approaches for the solution of the BE based on first-principles input for inelastic electron-phonon scattering have been discussed in the literatue. 41,42 Our method in App. A was recently applied in calculations of the transport properties of Lidoped graphene within a TB description of the graphene bands and the Li-induced carrier scattering.…”

Section: Transportmentioning

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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Mobility of two-dimensional materials from first principles in an accurate and automated framework

Cited by 132 publications

References 120 publications

Interplay between in-plane and flexural phonons in electronic transport of two-dimensional semiconductors

Interplay between in-plane and flexural phonons in electronic transport of two-dimensional semiconductors

Large thermoelectric power factor of high-mobility transition-metal dichalcogenides with 1T″ phase

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

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