Phonon transport properties of two-dimensional group-IV materials from 
<i>ab initio</i>
 calculations

Peng, Bo; Zhang, Hao; Shao, Hezhu; Xu, Yuanfeng; Ni, Gang; Zhang, Rongjun; Zhu, Heyuan

doi:10.1103/physrevb.94.245420

Cited by 185 publications

(196 citation statements)

References 81 publications

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“…To compare their thermal conductivities with ones of other 2D materials, the room-temperature thermal conductivity is converted into thermal sheet conductance 46 , and the corresponding value is 14.2 WK −1 and 12.6 WK −1 , respectively. Their thermal sheet conductances are lower than one of semiconducting transition-metal dichalcogenide, group IV-VI, group-VA and group-IV (expect germanene) monolayers 24,46,50 . The very low thermal sheet conductance suggests that SbTeI and BiTeI monolayers are potential 2D thermoelectric materials.…”

Section: Main Calculated Results and Analysismentioning

confidence: 99%

“…The largest group velocity for ZA, TA and LA branches near Γ point is 0.58 kms −1 , 1.81 kms −1 and 2.60 kms −1 for SbTeI monolayer and 0.36 kms −1 , 1.58 kms −1 and 2.34 kms −1 for BiTeI monolayer. In other 2D materials, larger phonon group velocities near Γ point can be found than in ATeI (A=Sb, I) monolayers, such as in blue phosphorene, arsenene, antimonene, stanene and silicene 16,[18][19][20]24 . The small phonon group velocities can lead to lower thermal conductivity in ATeI (A=Sb, I) monolayers than in other 2D materials.…”

Section: Main Calculated Results and Analysismentioning

confidence: 99%

“…The thermoelectric properties of α-As monolayer have been investigated with Green's function based transport techniques 22 , and thermoelectric properties of β-Bi monolayer have also been studied by equilibrium molecular dynamics simulations 23 . Phonon transport properties of group-IV monolayers (graphene, silicene, germanene and stanene) have been systematically investigated from ab initio calculations 24 , and it is found that the lattice thermal conductivity for graphene, silicene and germanene decreases monotonically, but higher lattice thermal conductivity is observed in stanene.…”

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Potential 2D thermoelectric materialATeI (A= Sb and Bi) monolayers from a first-principles study

Guo

Zhang

2017

Nanotechnology

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Lots of two-dimensional (2D) materials have been predicted theoretically, and further confirmed in experiment, which have wide applications in nanoscale electronic, optoelectronic and thermoelectric devices. Here, the thermoelectric properties of ATeI (A=Sb and Bi) monolayers are systematically investigated, based on semiclassical Boltzmann transport theory. It is found that spin-orbit coupling (SOC) has important effects on electronic transport coefficients in p-type doping, but neglectful influences on n-type ones. The room-temperature sheet thermal conductance is 14.2 WK −1 for SbTeI and 12.6 WK −1 for BiTeI, which are lower than one of most well-known 2D materials, such as transition-metal dichalcogenide, group IV-VI, group-VA and group-IV monolayers. By analyzing group velocities and phonon lifetimes, the very low sheet thermal conductance of ATeI (A=Sb and Bi) monolayers is mainly due to small group velocities. It is found that the high-frequency optical branches contribute significantly to the total thermal conductivity, being obviously different from usual picture with little contribution from optical branches. According to cumulative lattice thermal conductivity with respect to phonon mean free path (MFP), it is difficulty to further reduce lattice thermal conductivity by nanostructures. Finally, possible thermoelectric figure of merit ZT of ATeI (A=Sb and Bi) monolayers are calculated. It is found that the p-type doping has more excellent thermoelectric properties than n-type doping, and at room temperature, the peak ZT can reach 1.11 for SbTeI and 0.87 for BiTeI, respectively. These results make us believe that ATeI (A=Sb and Bi) monolayers may be potential 2D thermoelectric materials, and can stimulate further experimental works to synthesize these monolayers.

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Section: Main Calculated Results and Analysismentioning

confidence: 99%

Section: Main Calculated Results and Analysismentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Potential 2D thermoelectric materialATeI (A= Sb and Bi) monolayers from a first-principles study

Guo

Zhang

2017

Nanotechnology

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show abstract

“…The flexural ZA mode of graphene obey a quadratic dispersion ω ZA ∝ |q| 2 , which is attributed to the sixfold rotational symmetry. [47,[55][56][57][58][59][60] The obtained phonon frequency of stanene is about ten times smaller than that of graphene because of the heavier atomic mass. The intersection of LA and ZO in graphene is absent in stanene.…”

Section: Electronic Structures and Phonon Band Dispersionsmentioning

confidence: 95%

Intrinsic Charge Transport in Stanene: Roles of Bucklings and Electron–Phonon Couplings

Nakamura

Zhao

et al. 2017

Adv Elect Materials

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The intrinsic charge transport of stanene is investigated by using density functional theory and density functional perturbation theory coupled with Boltzmann transport equations at the first‐principles level. The Wannier interpolation scheme is applied to calculate the charge carrier scatterings with all branches of phonons considering dispersion for the whole range of the first Brillouin zone. The intrinsic electron and hole mobilities are calculated to be (2–3) × 103 cm2 V−1 s−1 at 300 K. It is found that the intervalley scatterings from the out‐of‐plane and the transverse acoustic phonon modes dominate the carrier transport process. By contrast, the mobilities obtained by the conventional deformation potential approach are found to be as large as (2–3) × 106 cm2 V−1 s−1 at 300 K, in which the longitudinal acoustic phonon scattering in the long wavelength limit is assumed to be the dominant scattering mechanism. The inadequacy of the deformation potential approximation in stanene is attributed to the buckling in its honeycomb structure, which originates from the sp2–sp3 orbital hybridization and breaks the planar symmetry. This paper further proposes a strategy to enhance carrier mobilities by suppressing the out‐of‐plane vibrations through clamping by a substrate.

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“…The phonon relaxation time is inversely proportional to the isotopic doping ratio and PDOS. It is reported that the low frequency phonon modes have more contribution to the thermal conductivity in graphene monolayer [45]. According to figure 4 and other work [44], we define the region smaller than 15 THz as the low frequency region.…”

Section: Pdosmentioning

confidence: 98%

Atomistic simulations of phonon behaviors in isotopically doped graphene with Sierpinski carpet fractal structure

Han

Fan

Wang

et al. 2020

Mater. Res. Express

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Two-dimensional (2D) graphene monolayer has been attached importance because of the fantastic physical properties. In this work, we conduct the atomistic simulations to evaluate the phonon behaviors in isotopically doped graphene with Sierpinski Carpet (SC) fractal structure. The thermal conductivities (k) with different fractal numbers are calculated by molecular dynamics simulation. The relationship between the k and the fractal number from 0 to 8 shows a first decreasing and then stable trend. The maximum reduction ratio of the k in SC fractal structures is 52.37%. Afterwards, we utilize the molecular dynamics simulation, phonon wave packet simulation and lattice dynamics simulation to investigate the phonon density of states (PDOS), energy transmission coefficient (ETC), phonon group velocity and participation ratio (PR) in SC fractal structures. In SC fractal structures, the PDOS increases in the low frequency region and the G-band will soften with the enhanced fractal number. We also observe that the isotopic doping atoms can lead to continuous reflected waves in SC fractal structure regions. Moreover, phonon modes in SC fractal structures possess the lower ETCs, phonon group velocities and PRs in comparison with the pristine graphene monolayer. Therefore, we attribute the lower k in SC fractal structures to the stronger phonon-impurity scattering and the increasing localized phonon modes.

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Phonon transport properties of two-dimensional group-IV materials from ab initio calculations

Cited by 185 publications

References 81 publications

Potential 2D thermoelectric materialATeI (A= Sb and Bi) monolayers from a first-principles study

Potential 2D thermoelectric materialATeI (A= Sb and Bi) monolayers from a first-principles study

Intrinsic Charge Transport in Stanene: Roles of Bucklings and Electron–Phonon Couplings

Atomistic simulations of phonon behaviors in isotopically doped graphene with Sierpinski carpet fractal structure

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