Theoretical Study of Carbon Clusters in Silicon Carbide Nanowires

Table 2

Binding energies (in eV) of C defects in 3C–SiC bulk, and hydrogen-passivated [100] and [111] SiC NWs. In each column the values correspond to the stoichiometric condition.

Cluster	Binding energy (eV)
	3C-SiC bulk	C-coated [100]	Si-coated [100]	[111] SiC NW
		SiC NW	SiC NW
CSi+[C-C]→[C-CSi]	−4.00	−3.93	−4.95	−3.62
CSi+[C-Si]→[C-CSi]	−4.60	−4.68	−4.65	−3.98
[C-C]+[C-C]→[(C-C)i]	−5.98	−5.51	−4.73	−6.11
[C-C]+[C-C]→[2(C-C)C]	−3.34	−2.88	−3.72	−3.61
[C-CSi]+[C-C]→[(C-C)Si+(C-C)C]	−4.75	−4.27	−3.71	−4.66
[C-CSi]+[C-CSi]→[2(C-C)Si]	−2.20	−2.69	−3.70	−2.92
2[(C-C)]+2CSi→[2(C-C)Si]	−10.20	−10.55	−13.60	−10.16