Stable anisotropic single-layer of ReTe2: a first principles prediction

Abstract

In order to investigate the structural, vibrational, electronic, and mechanical features of single-layer ReTe2first-principles calculations are performed. Dynamical stability analyses reveal that single-layer ReTe2crystallize in adistorted phase while its 1H and 1T phases are dynamically unstable. Raman spectrum calculations show that single-layer distorted phase of ReTe2exhibits 18 Raman peaks similar to those of ReS2and ReSe2. Electronically, single-layerReTe2is shown to be an indirect gap semiconductor with a suitable band gap for optoelectronic applications. In addition,it is found that the formation of Re-units in the crystal induces anisotropic mechanical parameters. The in-plane stiffnessand Poisson ratio are shown to be significantly dependent on the lattice orientation. Our findings indicate that single-layer form of ReTe2can only crystallize in a dynamically stable distorted phase formed by the Re-units. Single-layer ofdistorted ReTe2can be a potential in-plane anisotropic material for various nanotechnology applications.