Thermal transport properties of antimonene: an ab initio study

Wang, Shudong; Wang, Wenhua; Zhao, Guojun

doi:10.1039/c6cp06088a

Cited by 61 publications

(40 citation statements)

References 56 publications

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“…However, the out-of-plane acoustic modes are still marked with ZA modes. It is clearly seen that LA and TA branches are linear near the Γ point, while ZA branch deviates from linearity, which shares the general feature of 2D materials [8][9][10][11][12][13][14][15][16][17][18][19][20] . It is clearly seen that both acoustic and optical branches overall move downward from As to SbAs to Sb monolayer, and the widthes of acoustic and optical branches gradually become narrow.…”

Section: Main Calculated Results and Analysismentioning

confidence: 91%

“…In theory, thermal transports of lots of 2D materials have been widely investigated by semiclassical Boltzmann transport theory, Green's function based transport techniques and equilibrium molecular dynamics simulations [8][9][10][11][12][13][14][15][16][17][18][19][20] . The thermal transports of group-VA elements (As, Sb, Bi) monolayers with buckled structure have been predicted [10][11][12] , and the lattice thermal conductivity from As to Bi monolayer monotonously decreases. It is reported that a buckled structure has three conflicting effects: increasing the Debye temperature, suppressing the acoustic-optical scattering and increasing the flexural phonon scattering.…”

Section: Introductionmentioning

confidence: 99%

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Lower lattice thermal conductivity in SbAs than As or Sb monolayers: a first-principles study

Guo

Liu

2017

Phys. Chem. Chem. Phys.

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Phonon transport in group-VA element (As, Sb and Bi) monolayer semiconductors has been widely investigated in theory, and, of them, monolayer Sb (antimonene) has recently been synthesized. In this work, phonon transport in monolayer SbAs is investigated with a combination of first-principles calculations and the linearized phonon Boltzmann equation. It is found that the lattice thermal conductivity of monolayer SbAs is lower than those of both monolayer As and Sb, and the corresponding sheet thermal conductance is 28.8 W K at room temperature. To understand the lower lattice thermal conductivity in monolayer SbAs than those in monolayer As and Sb, the group velocities and phonon lifetimes of monolayer As, SbAs and Sb are calculated. The calculated results show that the group velocities of monolayer SbAs are between those of monolayer As and Sb, but that the phonon lifetimes of SbAs are smaller than those of both monolayer As and Sb. Hence, the low lattice thermal conductivity in monolayer SbAs is attributed to very small phonon lifetimes. Unexpectedly, the ZA branch has very little contribution to the total thermal conductivity, only 2.4%, which is obviously different from those of monolayer As and Sb with very large contributions. This can be explained by very small phonon lifetimes for the ZA branch of monolayer SbAs. The lower lattice thermal conductivity of monolayer SbAs compared to that of monolayer As or Sb can be understood by the alloying of As (Sb) with Sb (As), which should introduce phonon point defect scattering. We also consider the isotope and size effects on the lattice thermal conductivity. It is found that isotope scattering produces a neglectful effect, and the lattice thermal conductivity with a characteristic length smaller than 30 nm can reach a decrease of about 47%. These results may offer perspectives on tuning the lattice thermal conductivity by the mixture of multiple elements for applications of thermal management and thermoelectricity, and motivate further experimental efforts to synthesize monolayer SbAs.

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Section: Main Calculated Results and Analysismentioning

confidence: 91%

Section: Introductionmentioning

confidence: 99%

Lower lattice thermal conductivity in SbAs than As or Sb monolayers: a first-principles study

Guo

Liu

2017

Phys. Chem. Chem. Phys.

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“…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%

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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“…[33] for puckered arsenene by first-principles calculations and Boltzmann transport theory, demonstrating high anisotropy. The same approach applied to buckled antimonene yields, at 300 K, a low lattice thermal conductivity of 15.1 W m −1 K −1 [34], which can be further reduced by chemical functionalization [35]. The buckled and puckered structures of antimonene were also studied in Ref.…”

Section: Introductionmentioning

confidence: 99%

Arsenene and Antimonene: Two-Dimensional Materials with High Thermoelectric Figures of Merit

2017

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We study the thermoelectric properties of As and Sb monolayers (arsenene and antimonene) using density-functional theory and the semiclassical Boltzmann transport approach. The materials show large band gaps combined with low lattice thermal conductivities. Specifically, the small phonon frequencies and group velocities of antimonene lead to an excellent thermoelectric response at room temperature. We show that n-type doping enhances the figure of merit.

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Thermal transport properties of antimonene: an ab initio study

Cited by 61 publications

References 56 publications

Lower lattice thermal conductivity in SbAs than As or Sb monolayers: a first-principles study

Lower lattice thermal conductivity in SbAs than As or Sb monolayers: a first-principles study

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

Arsenene and Antimonene: Two-Dimensional Materials with High Thermoelectric Figures of Merit

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