Structural and electronic properties of boron- and nitrogen-doped Si_nC_n(n= 7–15) clusters: a theoretical investigation

Abstract

The structural and electronic properties of SinCn (n = 7–15) cage-like clusters doped with boron and nitrogen atoms have been investigated using spin-polarized density functional calculations. We found that the B@SinCn and N@SinCn clusters energetically favour cage-like structures, and the B/N dopant prefers to be located at the interior/surface site of the Si frame. Theoretical results indicate that four clusters are highly stable, which are B@Si8C8, N@Si14C14, N@Si8C8, and N@Si12C12 clusters. On the basis of the lowest-energy structures obtained, the size dependence of electronic properties such as binding energy, gap between the highest occupied molecular orbital and the lowest unoccupied molecular orbital (HOMO–LUMO gap), vertical ionization potential, electron affinity, Mulliken charge, etc has been calculated and analysed.

A theoretical investigation on doping superalkali for triggering considerable nonlinear optical properties of Si12C12 nanostructure

“…A novel type of nanostructure, SiC, has attracted a rising number of attentions. Amount of experimental and theoretical investigations have shown that, regardless of the form of nanotube or nanocluster, the pure SiC systems have considerable application potential. They may be used in high power, high temperature and high‐frequency devices because of their unique electrical, thermal, and mechanical properties.…”