Empirical correction for PM7 band gaps of transition-metal oxides
Xiang Liu and Karl Sohlberg
Xiang Liu
Department of Chemistry
Drexel University
Xl64@drexel.edu
Tel: +01 215-895-6951
Dr. Karl Sohlberg
Department of Chemistry
Drexel University
Kws24@drexel.edu
Tel: +01 215-895-2653
Fax: +01 215-895-1265
Supplementary material
Published band-gap values for all oxides appearing in the manuscript are listed in the following
table. In some cases a wide range of different band gap values has been reported for a single
oxide. Major reasons for this phenomenon are:
(1) Variance in crystal structures: Some oxides, especially the binary oxides, can have multiple
stable structures, each with a different band gap. Most reports give a clear statement about
the structure of the oxides used, but some literature reports are unclear on this point.
(2) Particle shape and size: Most band gap values reported in the literature are for nano-scale
particles, not bulk crystals. At such a small scale, the shape of the particle (such as nanorod,
nanoplate, nanosheet, etc.) as well as its size and length, can influence the band gap.
(3) Treatment conditions: The conditions used during the synthesis can influence the band gap.
There are numerous reports of oxides showing different band-gap values after annealing at
different temperatures. Treatment like annealing can influence the fine structure of an oxide
and change the band-gap value as result.
In light of the above, it is clear that a wide range in reported band-gap values for an oxide does
not mean the band gap of that oxide is variable, nor does it necessarily arise from random
experimental error, it more likely arises from the use of subtly different, or incompletely
characterized samples. Consequently, the use of an averaged band gap value is not statistically
justified. In this manuscript a representative band gap value from a well characterized structure is
selected for each oxide.
Oxide
Band-gap value Band-gap values from other resources (eV)
used in the
article (eV)
Sc2O3
Ti2O3
TiO2
anatase
TiO2
rutile
TiO2
brookite
Ti3O5
V2O3
Cr2O3
MnO
Mn2O3
MnO2
Fe2O3
CoO
Co3O4
NiO
Y2O3
Nb2O5
MoO3
RuO2
Rh2O3
CdO
BaTiO3
CaTiO3
SrTiO3
FeTiO3
FeMoO4
FeWO4
ZnWO4
LaMnO3
LaFeO3
YFeO3
LiNbO3
PbTiO3
MnTiO3
Mg2TiO4
MgTiO3
6.30[1] 6.0[2]
0.10[3] 0.1-0.2[4] 0.1[3] 0.11[5]
3.20[6] 3.00[7] 3.2[8] 3.21[9] 3.26[10] 3.28[11] 3.5[12]
3.00[13] 3.00[12] 3.0[14] 2.99[15] 3.08[11]
3.30[13] 3.30[12] 3.24-3.28[16] 3.32[11]
0.14[17]
0.50[19]
3.50[22]
3.70[26]
1.20[30]
2.40[34]
2.20[38]
2.50[42]
1.60[45]
4.00[51]
5.60[56]
3.40[60]
3.10[64]
2.40[70]
1.22[74]
2.16[77]
3.20[83]
3.50[87]
3.20[83]
2.50[93]
1.70[96]
2.40[98]
4.20[102]
1.10[107]
2.10[107]
2.43[113]
3.78[116]
3.40[83]
3.18[122]
4.00[124]
3.07[126]
0.07[18]
0.66[5] 0.6[20,21]
3.4[23-25]
3.6-4.2[27] 3.9+-0.4[28] 4.2[29]
1.29[31] 3.27[32] 3.12[33]
3.54[35] 2.52[36] 2.49-2.67[37]
2.18[39] 2.05[40] 2.13-2.16[41]
2.6[43] 2.36[44]
0.6-1.2[44] 1.3[46] 1.25[47] 1.35[48] 1.68[49]
1.75[50]
3.13-3.64[52] 3.3[53] 3.65[54] 3.78-4.48[55]
6.2[2] 5.65-5.9[57] 6.2[58] 5.6[59]
3.6-3.75[61] 3.65[62] 3.04-3.8[63]
4.0[65] 3.28[66] 3.18[67] 3.10[68] 2.92-3.011[69]
3.99-3.55[71] 2.69-2.62[72] 2.2[73]
1.2[75,76]
2.48[78] 2.1[79] 2.05[80] 2.59[81] 2.36[82]
3.37[84] 2.5-3.2[85] 2.64-3.56[86]
2.82-3.7[88] 3.55[89] 3.3[90]
3.1[90] 3.25[91] 3.2[92]
2.63-3.1[94] 2.8[95]
1.35[97]
1.6[99] 2.26[100] 2.4[101]
4.6[103] 3.85[104] 3.4[105] 3.2[106]
1.00[108] 1.2[109]
2.34[110] 2.15-2.23[111] 2.01-2.1[112]
1.94-2.43[114] 2.43[113] 2.6[115]
3.97[117] 3.78[118] 3.95[119]
3.4[120] 3.45[121]
3.18[123]
3.7[125]
3.07-4.05[126]
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