Mechanical and Electronic Properties of Tin Carbide Nanowires. Issue 5 (4th February 2020) - Marcos-Viquez, Alma L.
Abstract : Herein, the mechanical and electronic properties of tin carbide nanowires (NWs) with zinc‐blende structure are theoretically investigated using density functional calculations within the generalized gradient approximation. The axes of the studied NWs, which have hexagonal cross sections of six different sizes, are taken along the [111] crystallographic direction, and their surfaces are passivated with either hydrogen or fluorine. The effects of diameter size and chemical passivation on the cohesive energy, electronic structure, and Young's modulus of the various studied NWs are discussed. Moreover, the results obtained are compared with those corresponding to silicon and silicon carbide NWs with similar structures. Finally, the adsorption of carbon monoxide (CO) and nitric oxide (NO) molecules on tin carbide NWs is addressed. Abstract : The mechanical and electronic properties of tin carbide nanowires (NWs) with zinc‐blende structure, and passivated with either hydrogen or fluorine, are investigated using density functional calculations. The effects of diameter size and chemical passivation on their cohesive energy, electronic structure, and Young's modulus are discussed. The adsorption of carbon monoxide (CO) and nitric oxide (NO) molecules on tin carbide NWs is also studied.