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

Abstract

Phonon transports of group-VA elements (As, Sb, Bi) monolayer semiconductors have been widely investigated in theory, and Sb monolayer (antimonene) of them has recently been synthesized. In this work, phonon transport of SbAs monolayer is investigated from a combination of first-principles calculations and the linearized phonon Boltzmann equation. It is found that the lattice thermal conductivity of SbAs monolayer is lower than ones of both As and Sb monolayers, and the corresponding sheet thermal conductance is 28.8 $\mathrm{W}{\mathrm{K}}^{-1}$ at room temperature. Calculated results show that group velocities of SbAs monolayer are between ones of As and Sb onolayers, but phonon lifetimes of SbAs are smaller than ones of both As and Sb monolayers. Hence, low lattice thermal conductivity in SbAs monolayer 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 ones of As and Sb monolayers with very large contribution. This can be explained by very small phonon lifetimes for ZA branch of SbAs monolayer. The large charge transfer from Sb to As atoms leads strongly polarized covalent bond, being different from As or Sb monolayer. The strongly polarized covalent bond of SbAs monolayer can induce stronger phonon anharmonicity than As or Sb monolayer, leading to lower lattice thermal conductivity. It is found that isotope scattering produces neglectful effect, and the lattice thermal conductivity with the characteristic length smaller than 30 nm can reach a decrease of about 47\%. These results may offer perspectives on tuning lattice thermal conductivity by mixture of multi-elements for applications of thermal management and thermoelectricity, and motivate further experimental efforts to synthesize monolayer SbAs.

7 pages, 8 figures

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