Skip to main content
. 2017 Nov 8;8:1369. doi: 10.1038/s41467-017-01522-3

Table 1.

Orbital compositions of SnS2 conduction band

s (%) p x,y (%) p z (%)
Sn S Sn S Sn S
Γ A1,2 48.0 0.26 0 47.5 0 1.55
B1,2 0.23 5.55 32.7 29.2 16.6 15.6
Μ A1,2 48.1 2.31 0 42.6 0 7.08
B1,2 0 11.6 13.4 17.6 31.1 26.3

Normalized orbital compositions (in %) of regions A1,2 and B1,2 at two representative high-symmetry points in the Brillouin zone. Dominant orbitals contributing include s, p x, p y, and p z for both Sn and S atoms at Γ and M. Sn d orbitals contribute less than 3% of the total orbital contributions