Structural phase transition in monolayer gold(I) telluride: From a room-temperature topologicalinsulator to an auxetic semiconductor
arXiv:2011.04368 · doi:10.1103/PhysRevB.103.075429
Abstract
Structural phase transitions between semiconductors and topological insulators have rich applications in nanoelectronics but are rarely found in two-dimensional (2D) materials. In this work, by combining ab initio computations and evolutionary structure search, we investigate two stable 2D forms of gold(I) telluride (AuTe) with square symmetry, noted as s(I)- and s(II)-AuTe. s(II)-AuTe is the global minimum structure and is a room-temperature topological insulator. s(I)-AuTe is a direct-gap semiconductor with high carrier mobilities and unusual in-plane negative Poisson's ratio. Both s(I) and s(II) phases have ultra-low Young's modulus, implying high flexibility. By applying a small tensile strain, s(II)-AuTe can be transformed into s(I)-AuTe. Hence, a structural phase transition from a room-temperature topological insulator to an auxetic semiconductor is found in the 2D forms of AuTe, which enables potential applications in phase-change electronic devices. Moreover, we elucidate the mechanism of the phase transition with the help of phonon spectra and group theory analysis.
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