Structural phase transition and material properties of few-layer monochalcogenides

GeSe and SnSe monochalcogenide monolayers and bilayers undergo a two-dimensional phase transition from a rectangular unit cell to a square unit cell at a temperature $T_c$ well below the melting point. Its consequences on material properties are studied within the framework of Car-Parrinello molecular dynamics and density-functional theory. No in-gap states develop as the structural transition takes place, so that these phase-change materials remain semiconducting below and above $T_c$. As the in-plane lattice transforms from a rectangle onto a square at $T_c$, the electronic, spin, optical, and piezo-electric properties dramatically depart from earlier predictions. Indeed, the $Y-$ and $X-$points in the Brillouin zone become effectively equivalent at $T_c$, leading to a symmetric electronic structure. The spin polarization at the conduction valley edge vanishes, and the hole conductivity must display an anomalous thermal increase at $T_c$. The linear optical absorption band edge must change its polarization as well, making this structural and electronic evolution verifiable by optical means. Much excitement has been drawn by theoretical predictions of giant piezo-electricity and ferroelectricity in these materials, and we estimate a pyroelectric response of about $3\times 10^{-12}$ $C/K m$ here. These results uncover the fundamental role of temperature as a control knob for the physical properties of few-layer group-IV monochalcogenides

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