First-Principles Calculations for the Interfaces of Perovskite Solar Cells
To further study the change of the bandgap of three CH 3 NH 3 PbI 3 phase structures under high pressure, we give the displacements of CBM and VBM of each phase structure under pressure, as shown in Fig. 4.4.. "Before the phase transition, the increasing pressure causes the CBM of the CH 3 NH 3 PbI 3 tetragonal phase to move downward …
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