First-principles computational data for mechanisms of band alignment and charge transfer in CsPbBr3/Metal Oxide Heterojunctions

Description

This dataset provides the core first-principles calculation files (VASP) for evaluating CsPbBr3/metal oxide heterojunctions. It primarily includes: Structural Models: Optimized POSCAR files for the interfaces between PbBr2-terminated CsPbBr3 and various oxides (TiO2, SnO2, and ZnO). Crucially, it provides distinct models for polar ZnO surfaces, differentiating between Zn-terminated and O-terminated ZnO/CsPbBr3 configurations. Calculation Parameters: Representative INCAR files detailing the electronic step settings, including the applied Hubbard U corrections (Ueff = 5.0 eV for Zn-3d orbitals and 4.5 eV for Ti-3d orbitals). K-point Sampling: KPOINTS files specifying the mesh densities used for the corresponding calculations. Note: VASP POTCAR files are excluded due to licensing restrictions.

Institutions

• Jilin University

  Jilin, Changchun

Categories

Licence