g-B3N3C: a novel two-dimensional graphite-like material

Table 1 The bandgaps and the relative bandgap correction $R$ of 16 sp semiconductors and the predicted α-g-B₃N₃C

Solid	LDA	MBJ	$R$	Expt.
C	4.11	4.93	16.6	5.48
Si	0.47	1.17	59.8	1.17
Ge	0.00	0.85	100.0	0.74
LiF	8.94	12.94	30.9	14.20
LiCl	6.06	8.64	29.9	9.40
MgO	4.70	7.17	34.4	7.83
ScN	−0.14	0.90	115.6	0.90
SiC	1.35	2.28	40.8	2.40
BN	4.39	5.85	25.0	6.25
GaN	1.63	2.81	42.0	3.20
GaAs	0.30	1.64	81.7	1.52
AlP	1.46	2.32	37.1	2.45
ZnS	1.84	3.66	49.7	3.91
CdS	0.86	2.66	67.7	2.42
AlN	4.17	5.55	24.9	6.28
ZnO	0.75	2.68	72.0	3.44
α-g-B₃N₃C	0.83	1.22	32.0	−

The theoretical and experimental bandgaps (in eV) of the 16 sp semiconductors are directly taken from[25]. The relative bandgap correction $R$ (in %) is calculated from the equation $R = (Δ_{MBJ} - Δ_{LDA}) / Δ_{MBJ}$ , where Δ_MBJ and Δ_LDA are the calculated bandgaps using XC potentials MBJ and LDA.