First principles study of electronic and mechanical properties of molybdenum selenide type nanowires

Abstract

Using the first-principles plane-wave pseudopotential method within density functional theory, we have systematically investigated structural, electronic, and mechanical properties of , (; ; and ) nanowires and bulk phase of . We found that not only , but also transition metal and chalcogen atoms lying in the same columns of Mo and Se can form stable nanowires consisting of staggered triangles of . We have shown that all wires have nonmagnetic ground states in their equilibrium geometry. Furthermore, these structures can be either a metal or semiconductor depending on the type of chalcogen element. All wires with atom are semiconductors. Mechanical stability, elastic stiffness constants, breaking point, and breaking force of these wires have been calculated in order to investigate the strength of these wires. molecular dynamic simulations performed at suggest that overall structure remains unchanged at high temperature. Adsorption of H, O, and transition metal atoms like Cr and Ti on have been investigated for possible functionalization. All these elements interact with wire forming strong chemisorption bonds, and a permanent magnetic moment is induced upon the adsorption of Cr or Ti atoms. Molybdenum selenide-type nanowires can be alternative for carbon nanotubes, since the crystalline ropes consisting of one type of structures can be decomposed into individual nanowires by using solvents, and an individual nanowire by itself is either a metal or semiconductor and can be functionalized.