Theoretical Study of Carbon Clusters in Silicon Carbide Nanowires

Table 1

Relative formation energies (ΔΩ) of carbon defects in 3C–SiC bulk, and hydrogen-passivated [100] and [111] SiC NWs. In each column the two values correspond to the Si-rich (or C-poor, where Δ𝜇_𝐶=−Δ𝐻(𝑆𝑖𝐶)) and C-rich (Δ𝜇_𝐶=0) limits (Si-rich/C-rich). The energies are in eV and we used Δ𝐻(𝑆𝑖𝐶)=0.73 eV.

Defect	ΔΩ (eV)
	3C–SiC bulk	C-coated [100] SiC NW	Si-coated [100] SiC NW	[𝟏𝟏𝟏] SiC NW
CSi	4.22/2.76	4.51/3.05	5.26/3.80	4.05/2.59
C–C	7.75/7.02	6.78/6.05	4.94/4.21	7.09/6.36
C–CSi	7.97/5.78	7.36/5.17	5.25/3.06	7.52/5.33
C–Si	8.35/7.62	7.53/6.80	4.64/3.91	7.45/6.72
(C–C)i	9.52/8.06	8.05/6.59	5.15/3.69	8.07/6.61
2(C–C)C	12.15/10.69	10.67/9.21	6.15/4.69	10.56/9.10
[(C-C)Si+C-C)C]	10.97/8.05	9.87/6.95	6.48/3.56	9.95/7.03
2(C–C)Si	13.74/9.36	12.03/7.65	6.80/2.42	12.12/7.74