Computational simulation of the effects of oxygen on the electronic states of hydrogenated 3C-porous SiC

Table 1 Calculated results of Ω (in eV) for O defects in the H-pSiC passivated surface

Porosity (%)	O atoms added per supercell (n)	H atoms removed per supercell (m)	Defect formation energy (Ω)
			C-rich		Si-rich
			C-O-C	C = O	Si-O-Si	Si = O
15.6	1	2	0.048	−0.606	−9.509	−8.227
	2	4	0.199	−0.866	−14.264	−11.443
	3	6	0.887	−0.741	−19.364	−17.158
	4	8	−0.08	0.841	−24.308	−12.248
40.6	1	2	−0.4	−0.828	−6.145	−5.438
	2	4	−0.391	−1.567	−11.134	−9.658
	3	6	−0.585	−2.195	−16.866	−16.266
	4	8	−0.452	−2.853	−22.056	−15.007