Mechanical and Electronic Properties of Tin Carbide Nanowires

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.

Numerical Simulation Study of the Mechanical Behaviour of 1D and 2D Germanium Carbide and Tin Carbide Nanostructures

“…In conclusion, the current Young's modulus results for SWGeCNTs and SWSnCNTs were compared with those reported for GeC and SnC nanowires (NWs) by Salazar and Pérez [48], and Marcos-Viquez et al [49], respectively, as shown in Figure 15. Salazar and Pérez [48] evaluated the Young's modulus of the GeCNWs with a diamond structure, implementing DFT within the local density approximation (LDA) in the SIESTA code.…”

“…Salazar and Pérez [48] evaluated the Young's modulus of the GeCNWs with a diamond structure, implementing DFT within the local density approximation (LDA) in the SIESTA code. Marcos-Viquez et al [49] employed the same modelling approach with the difference of using the general gradient approximation (GGA) instead of the LDA, to assess the Young's modulus of the SnCNWs with a zinc blende structure. The values of E for the SWGeCNTs and SWSnCNTs were calculated by Equation ( 23), with t n = 0.381 nm and 0.387 nm, respectively.…”