\begin{document}$T^\prime$\end{document} phase), we find the presence of another energetically competitive trimerized phase (\begin{document}$T^{\prime\prime\prime}$\end{document} phase). By comparing the energy values of four different structures and combining the results of phonon spectra and molecular dynamics simulations, we predict the stability of the \begin{document}$T^{\prime\prime\prime}$\end{document} phase at room temperature. Because the H phase and T phase of two-dimensional RuSe2 have already been observed experimentally, and considering the fact that \begin{document}$T^{\prime\prime\prime}$\end{document} phase has much lower energy than the H and T phases, it is highly likely that the \begin{document}$T^{\prime\prime\prime}$\end{document} phase exists in experiment. Combining the calculations of the phase transition barrier and the molecular dynamics simulations, we anticipate that applying a slight stress to the \begin{document}$T^\prime$\end{document} phase structure at room temperature can induce a lattice transition from \begin{document}$T^\prime$\end{document}phase to \begin{document}$T^{\prime\prime\prime}$\end{document} phase, resulting in significant changes in the band structure and carrier mobility, with the bandgap changing from an indirect bandgap of 1.11 eV to a direct bandgap of 0.71 eV, and the carrier mobility in the armchair direction increasing from \begin{document}$ 0.82 \times $\end{document}\begin{document}$ 10^3 \, {\rm cm}^{2}{\cdot}{\rm V}^{-1}{\cdot}{\rm s}^{-1}$\end{document} to \begin{document}$3.22 \times 10^3 \, {\rm cm}^{2}{\cdot}{\rm V}^{-1}{\cdot}{\rm s}^{-1}$\end{document}, an approximately threefold enhancement. In this work, two possible coexisting distorted phases in monolayer RuSe2 are compared with each other and studied, and their electronic structures and carrier mobilities are analyzed, thereby facilitating experimental research on two-dimensional RuSe2 materials and their applications in future electronic devices."> - 必威体育下载

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Lu Kang-Jun, Wang Yi-Fan, Xia Qian, Zhang Gui-Tao, Chen Qian
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  • Abstract views:854
  • PDF Downloads:47
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Publishing process
  • Received Date:23 April 2024
  • Accepted Date:25 May 2024
  • Available Online:06 June 2024
  • Published Online:20 July 2024

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