Dataset of "Perovskite CsPbBr3 nanocrystals with oleic ligands grafted on ZnO surfaces: DFT study of electronic properties"

Semiconductor CsPbBr3-like (CPB) aggregates with narrow bandgap (about 2.5 eV) possess very fast (hundreds of picoseconds) and strong free exciton luminescence (green at the nanoscale). CPB grown on ZnO microrods showed improved photoluminescence by order of magnitude. ZnO nanomaterials (microrods, nanoparticles) have surfaces with different surface terminations. It is well known that material properties depend on the surface termination, often due to the different polarity of the surface dipoles. Therefore, in this work the impact of ZnO surface terminations on the properties of ZnO system with semiconductor perovskite CsPbBr3-like (CPB) nanocrystals accommodated with oleic ligands was investigated. Therefore, in this work the impact of semiconductor perovskite CsPbBr3-like (CPB) nanocrystals accommodated with oleic ligands on electronic properties of different ZnO surface terminations was investigated. Calculations by density functional theory (DFT) methods were used to understand and predict the properties of the CPB nanocrystals on ZnO surfaces. The models of nanoscale slabs of ZnO and CPB clusters with oleic ligands (OA, OAm) of 416 atoms in overall size we designed and simulated in QuantumATK software. The results on polar surfaces (Zn-face ("0001" ), O-face (0001 ̅)), and non-polar surfaces ((101 ̅0) and (112 ̅0)) were compared before and after placing CPB slab with oleic ligands (OA, OAm). On Zn-face ZnO surface the attachment of CsPbBr3 with ligands caused the increases of the band gap from 1.06 eV to 2.09 eV. On the other three ZnO surfaces the attachment of CsPbBr3 with ligands caused the decrease of the band gap. However, in all four cases after attachment of CsPbBr3 with ligands to ZnO the band gap of the structures is below 2.1 eV. The density of states analysis revealed that after placing the CsPbBr3 accommodated with oleic ligands the energy gap between HOMO and LUMO decreases for all cases except the Zn-face. This decrease in the energy gap between HOMO and LUMO can facilitate the transfer of charge and increase the conductivity of the system.