SBG31

Semiconductor Band Gaps

The data of this database are calculated at the optimized geometry for each method.
The input files are available to download below:

>> g09 inputs <<

For published work employing this database, please cite at least one of these articles:
Peverati, R.; Truhlar, D. G. J. Chem. Phys. 2012, 136, 134704.
and/or
Peverati, R.; Truhlar, D. G. Phil. Trans. Royal Soc. A 2012, Submitted.
The submitted version of this article is available as a pre-print online following the link below, and can be cited using the arXiv citation format:
Peverati, R.; Truhlar, D. G. arXiv:1212.0944 [physics.chem-ph]

		REF
		(eV)
1	C	5.48
2	Si	1.17
3	Ge	0.74
4	SiC	2.42
5	BP	2.40
6	BAs	1.46
7	AlP	2.51
8	AlAs	2.23
9	AlSb	1.68
10	GaN	3.50
11	β-GaN	3.30
12	GaP	2.35
13	GaAs	1.52
14	GaSb	0.73
15	InN	0.69
16	InP	1.42
17	InAs	0.41
18	InSb	0.23
19	ZnO	3.40
20	ZnS	3.66
21	ZnSe	2.70
22	ZnTe	2.38
23	CdS	2.55
24	CdSe	1.90
25	CdTe	1.92
26	MgS	5.40
27	MgSe	2.47
28	MgTe	3.60
29	BaS	3.88
30	BaSe	3.58
31	BaTe	3.08