<p>In recent years, although two-dimensional (2D) Janus transition metal dichalcogenide (TMDC) monolayers have gradually been applied to electronic devices owing to their distinctive physical properties, their phonon thermal transport properties remain unclear. Here, we systematically explore the phonon thermal properties of six types of 2D Janus TMDC monolayers MXY (M&#xa0;=&#xa0;Mo, S; X, Y&#xa0;=&#xa0;S, Se, Te) by performing the first-principles calculations. After considering the size effect, the phononic thermal conductivities (<i>k</i><sub>ph</sub>) of these monolayers have size-dependency up to more than 10–100&#xa0;<i>μ</i>m. Moreover, the atomic mass dependence of the <i>k</i><sub>ph</sub> is observed, and the Janus TMDC monolayers with a Te element have smaller <i>k</i><sub>ph</sub>. Furthermore, in monolayers with small system size, phonon–boundary scattering has a greater impact on <i>k</i><sub>ph</sub>, leading to a weakened temperature dependence of <i>k</i><sub>ph</sub>. Finally, based on the phonon behaviors, we can prove that MSSe monolayers have the largest <i>k</i><sub>ph</sub> owing to their higher phonon heat capacity, group velocity, and lifetime, whereas the competition between the three parameters leads to the <i>k</i><sub>ph</sub> being close to each other for MSTe and MSeTe monolayers. Our research offers a necessary study of phonon thermal transport abilities in 2D Janus TMDC monolayers.</p> Graphical Abstract <p></p>

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Comparative Analysis of Phonon Thermal Transport Properties in 2D Janus TMDC Monolayers: Insights from First-Principles Calculations

  • Dan Han,
  • Huitong Qin,
  • Hui Tu,
  • Yijun Chen,
  • Haiyi Sun,
  • Yuxiong Xue,
  • Xianghua Zeng

摘要

In recent years, although two-dimensional (2D) Janus transition metal dichalcogenide (TMDC) monolayers have gradually been applied to electronic devices owing to their distinctive physical properties, their phonon thermal transport properties remain unclear. Here, we systematically explore the phonon thermal properties of six types of 2D Janus TMDC monolayers MXY (M = Mo, S; X, Y = S, Se, Te) by performing the first-principles calculations. After considering the size effect, the phononic thermal conductivities (kph) of these monolayers have size-dependency up to more than 10–100 μm. Moreover, the atomic mass dependence of the kph is observed, and the Janus TMDC monolayers with a Te element have smaller kph. Furthermore, in monolayers with small system size, phonon–boundary scattering has a greater impact on kph, leading to a weakened temperature dependence of kph. Finally, based on the phonon behaviors, we can prove that MSSe monolayers have the largest kph owing to their higher phonon heat capacity, group velocity, and lifetime, whereas the competition between the three parameters leads to the kph being close to each other for MSTe and MSeTe monolayers. Our research offers a necessary study of phonon thermal transport abilities in 2D Janus TMDC monolayers.

Graphical Abstract