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. 2018 May 8;5:180082. doi: 10.1038/sdata.2018.82

Table 3. Comparison of bandgaps obtained from OPT functional and MBJ potential schemes compared with experimental results and DFT data available in different databases.

Mats. SG ICSD# MP# JV# MP AFLOW OQMD OPT MBJ HSE06 Exp.
Materials, space-group (SG), Inorganic Crystal Structure Database (ICSD#) id, Materials-Project (MP#) id, JARVIS-DFT id (JV#), bandgap from MP (MP), bandgap from AFLOW, bandgap from OQMD, our OptB88vdW bandgap (OPT), Tran-Blah modified Becke-Johnson potential bandgap (MBJ), Heyd-Scuseria-Ernzerhof (HSE06) and experimental bandgaps (eV) data are shown. Experimental data were obtained from 18,21,48,49. MAE denotes the mean absolute error, while SC is the Spearman’s coefficient.
                      
C Fd-3m 28857 66 91 4.11 4.12 4.4 4.46 5.04 5.26 5.5
Si Fd-3m 29287 149 1002 0.61 0.61 0.8 0.73 1.28 1.22 1.17
Ge Fd-3m 41980 32 890 0.0 0 0.4 0.01 0.61 0.82 0.74
BN P63/mmc 167799 984 17 4.48 4.51 4.4 4.46 6.11 5.5 6.2
AlN P63mc 31169 661 39 4.06 4.06 4.5 4.47 5.20 5.49 6.19
AlN F-43m 67780 1700 7844 3.31 3.31 - 3.55 4.80 4.55 4.9
GaN P63mc 34476 804 30 1.74 1.91 2.1 1.94 3.08 3.15 3.5
GaN F-43m 157511 830 8169 1.57 1.75 - 1.79 2.9 2.85 3.28
InN P63mc 162684 22205 1180 0.0 0.0 - 0.23 0.76 - 0.72
BP F-43m 29050 1479 1312 1.24 1.25 1.4 1.51 1.91 1.98 2.1
GaP F-43m 41676 2490 1393 1.59 1.64 1.7 1.48 2.37 2.28 2.35
AlP F-43m 24490 1550 1327 1.63 1.63 1.7 1.79 2.56 2.30 2.50
InP F-43m 41443 20351 1183 0.47 0.58 0.7 0.89 1.39 1.43 1.42
AlSb F-43m 24804 2624 1408 1.23 1.23 1.4 1.32 1.77 1.80 1.69
InSb F-43m 24519 20012 1189 0.0 0.0 0.0 0.02 0.80 0.45 0.24
GaAs F-43m 41674 2534 1174 0.19 0.30 0.8 0.75 1.32 1.40 1.52
InAs F-43m 24518 20305 97 0.0 0.0 0.3 0.15 0.40 0.45 0.42
BAs F-43m 43871 10044 7630 1.2 1.2 1.4 1.42 1.93 1.86 1.46
MoS2 P63/mmc 24000 2815 54 1.23 1.25 1.3 0.92 1.33 1.49 1.29
MoSe2 P63/mmc 49800 1634 57 1.42 1.03 1.0 0.91 1.32 1.40 1.11
WS2 P63/mmc 56014 224 72 1.56 1.29 1.4 0.72 1.51 1.6 1.38
WSe2 P63/mmc 40752 1821 75 1.45 1.22 1.2 1.05 1.44 1.52 1.23
Al2O3 R-3c 600672 1143 32 5.85 5.85 6.3 6.43 7.57 8.34 8.8
CdTe F-43m 31844 406 23 0.59 0.71 1.1 0.83 1.64 1.79 1.61
SnTe Fm-3m 52489 1883 7860 0.04 0.25 0.3 0.04 0.16 0.17 0.36
SnSe Pnma 60933 691 299 0.52 - 0.6 0.71 1.25 0.89 0.90
MgO Fm-3m 9863 1265 116 4.45 4.47 5.3 5.13 6.80 7.13 7.83
CaO Fm-3m 26959 2605 1405 3.63 3.64 3.8 3.74 5.29 5.35 7.0
CdS P6_3mc 31074 672 95 1.2 1.25 1.4 1.06 2.61 - 2.5
CdS F-43m 29278 2469 8003 1.05 1.19 1.4 0.99 2.52 2.14 2.50
CdSe F-43m 41528 2691 1192 0.51 0.64 1.0 0.79 1.84 1.52 1.85
MgS F-43m 159401 1315 1300 2.76 3.39 3.6 2.95 4.26 4.66 4.78
MgSe Fm-3m 53946 10760 7678 1.77 1.77 1.8 2.12 3.37 2.74 2.47
MgTe F-43m 159402 13033 7762 2.32 2.32 2.5 2.49 3.49 3.39 3.60
BaS Fm-3m 30240 1500 1315 2.15 2.15 2.4 2.15 3.23 3.11 3.88
BaSe Fm-3m 43655 1253 1294 1.95 1.95 2.9 1.97 2.85 2.79 3.58
BaTe Fm-3m 29152 1000 1267 1.59 1.59 1.7 1.61 2.15 2.31 3.08
TiO2 P42/mnm 9161 2657 5 1.78 2.26 1.8 1.77 2.07 3.34 3.30
TiO2 I41/amd 9852 390 104 2.05 2.53 2.0 2.02 2.47 - 3.4
Cu2O Pn-3m 26183 361 1216 0.5 - 0.8 0.13 0.49 1.98 2.17
CuAlO2 R-3m 25593 3748 1453 1.8 2.0 2.4 2.06 2.06 - 3.0
ZrO2 P21/c 15983 2858 113 3.47 3.56 4.0 3.62 4.21 - 5.5
HfO2 P21/c 27313 352 9147 4.02 4.02 4.5 4.12 5.66 - 5.7
CuCl F-43m 23988 22914 1201 0.56 1.28 0.8 0.45 1.59 2.37 3.4
SrTiO3 Pm-3m 23076 5229 8082 2.1 2.29 1.8 1.81 2.30 - 3.3
ZnS F-43m 41985 10695 1702 2.02 2.67 2.4 2.09 3.59 3.30 3.84
ZnSe F-43m 41527 1190 96 1.17 1.70 1.5 1.22 2.63 2.37 2.82
ZnTe F-43m 104196 2176 1198 1.08 1.48 1.5 1.07 2.23 2.25 2.39
SiC F-43m 28389 8062 8158 1.37 1.37 1.5 1.62 2.31 - 2.42
LiF Fm-3m 41409 1138 1130 8.72 8.75 11.0 9.48 11.2 - 14.2
KCl Fm-3m 18014 23193 1145 5.03 5.05 5.3 5.33 8.41 6.53 8.50
AgCl Fm-3m 56538 22922 1954 0.95 1.97 1.1 0.93 2.88 2.41 3.25
AgBr Fm-3m 52246 23231 8583 0.73 1.57 0.9 1.00 2.52 2.01 2.71
AgI Fm-3m 52361 22919 8566 0.77 1.98 1.4 0.39 2.08 2.48 2.91
MAE a - - - - 1.45 1.23 1.14 1.33 0.51 0.41 -
MAE b - - - - 1.39 1.19 1.09 1.27 0.43 0.42 -
S.C. - - - - 0.81 0.94 0.88 0.84 0.94 0.97 -

aMAE calculated with respect to experiment using all available data for each method

bMAE calculated with respect to experiment using only data for materials that have results available in all three DFT methods.