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

Authors : Mehmet YAĞMURCUKARDEŞ

Pages : 450-457

View : 12 | Download : 3

Publication Date : 0000-00-00

Article Type : Research Paper

Abstract :In order to investigate the structural, vibrational, electronic, and mechanical features of single-layer ReTe2 first-principles calculations are performed. Dynamical stability analyses reveal that single-layer ReTe2 crystallize in a distorted phase while its 1H and 1T phases are dynamically unstable. Raman spectrum calculations show that single- layer distorted phase of ReTe2 exhibits 18 Raman peaks similar to those of ReS2 and ReSe2 . Electronically, single-layer ReTe2 is 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 stiffness and Poisson ratio are shown to be significantly dependent on the lattice orientation. Our findings indicate that single- layer form of ReTe2 can only crystallize in a dynamically stable distorted phase formed by the Re-units. Single-layer of distorted ReTe2 can be a potential in-plane anisotropic material for various nanotechnology applications.
Keywords : Density functional theory, in plane anisotropic 2D materials, phonons and vibrational spectrum