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

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

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
  1. The theoretical and experimental bandgaps (in eV) of the 16 sp semiconductors are directly taken from[25]. The relative bandgap correctionR (in %) is calculated from the equationR=( Δ MBJ Δ LDA )/ Δ MBJ , where ΔMBJ and ΔLDA are the calculated bandgaps using XC potentials MBJ and LDA.