Exploring
novel three-dimensional (3D) perovskite photovoltaic
materials with high performance and optimal bandgap is an attractive
strategy for expanding the perovskite family and replacing the currently
widely studied, unstable CH3NH3PbI3 perovskite materials. To achieve stable, 3D perovskite materials
with excellent performance, five small organic cations (AM1, AM2,
FM1, FM2, and DM) were introduced into the A-site of ABX3 perovskite. The geometric structure, thermodynamic stability, electronic
properties, and carrier transport properties of these materials were
investigated using first-principles calculations. Additionally, the
bandgap tunability and structural stability of these materials under
different pressures were studied. The research results indicate that
the replacement of different organic cations can produce highly stable
perovskite phases with suitable direct bandgaps and smaller effective
electron and hole masses. Theoretical calculations demonstrate that
FMPbI3-1, FMPbI3-2, and DMPbI3 3D
organic–inorganic hybrid perovskites exhibit excellent bandgap
adjustability, and the optimal photovoltaic bandgap can be achieved
through pressure tuning. Combined with large light absorption, small
exciton binding energy, high carrier mobility, and high power conversion
efficiency, these materials are expected to achieve unique photovoltaic
device performance and applications.
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