Dataset of "STRUCTURAL AND ELECTRONIC PROPERTIES OF CsPbBr3 PEROVSKITE NANOCRYSTAL ON ZnO (1010) NONPOLAR SURFACE"

Oleic acid (OA) and oleylamine (OAm) ligands are commonly employed to enhance the stability of CsPbBr₃ (CPB) nanocrystals by passivation of the surface defects resulting in the improvement of photoluminescence efficiency, carrier lifetime and the adjustment of electronic properties. Studying the interaction between CPB perovskite and various ZnO surfaces is crucial for understanding the structural, electronic, and optical properties - such as bandgap, charge transport, and binding energy. Here we study the impact of OA and OAm ligands and nonpolar ZnO surface (101 ̅0)) on the electronic properties of CPB. We perform structural and electronic analysis comparing DFT, DFT-1/2 and DFTB formalism to understand the contribution of each component towards the applications for scintillators and solar cells.