Table 1 Bandgap ( E gap ), Zn-N bond lengths ( R Zn-N ), and formation energies ( E f ) of Ag-N-codoped ZnO nanotubes
From: Electronic structures and optical properties for Ag-N-codoped ZnO nanotubes
Egap(eV) | RAg-N(Å) | RZn-N(Å) | RAg-O(Å) | Ef(eV) | |
|---|---|---|---|---|---|
(8,0) Ag1 | 1.17 | - | - | 1.868 | 0.410 |
(8,0) Ag1N2 | 1.10 | 1.853 | 1.838 | 1.883 | 0.523 |
(8,0) Ag1N3,4 | 1.20 | 1.860 | 1.836 | 1.893 | 0.626 |
(8,0) Ag1N2,3,4 | 1.25 | 1.879 | 1.833 | - | 0.719 |
(8,0) Ag1N5 | 1.15 | - | 1.842 | 1.870 | 0.570 |
(8,0) Ag1N6 | 1.17 | - | 1.846 | 1.869 | 0.572 |