Formula ZnO2N4C71H76
Reduced formula ZnO2N4C71H76
Stoichiometry AB2C4D71E76
Number of species 5
Number of atoms 154
Unique ID 9
Metal center ZnP
Anchor group EthynPhA
First side group DTBP
Second side group DTBP
Third side group DTBP
Kohn-Sham HOMO eigenvalue [eV] -4.705
Kohn-Sham LUMO eigenvalue [eV] -2.937
KS gap (KS_LUMO - KS_HOMO) [eV] 1.768
IP [eV] -6.097
EA [eV] -1.617
EA - IP [eV] 4.480
Cond. band - IP [eV] 2.097
Triplet optical gap [eV] 1.600
IP + troiplet [eV] -4.497
Level align. 1 [eV] 0.263
Level align. 2 [eV] 0.125
UsedE1 1.600
UsedEc 2.098
DSSC Yes
GPAW-potential 0.9.11271
GPAW-version 0.11.0.11694
XC PBE
DB-screen 1
Energy [eV] -942.177
Maximum force [eV/Å] 0.047
Total magnetic moment [μB] 0.000
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 27.183 0.000 0.000 No
2 0.000 27.188 0.000 No
3 0.000 0.000 19.321 No
Lengths [Å] 27.183 27.188 19.321
Angles [°] 90.000 90.000 90.000
This work is licensed under a Creative Commons Attribution-Noncomercial 4.0 International License.
Creative Commons License
Powered by Bottle and CAMD-Web