Organic-inorganic halide perovskite solar cells have attracted much attention due to their low-cost fabrication, flexibility, and high-power conversion efficiency. More recent efforts show that the reduction from three- to two-dimensions (2D) of organic–inorganic halide perovskites promises an exciting opportunity to tune their electronic properties. Here, we explore the effect of reduced dimensionality and heterostructure engineering on the intrinsic material properties, such as energy stability, bandgap and transport properties of 2D hybrid organic–inorganic halide perovskites using first-principles density functional theory. We show that the energy stability of engineered perovskite heterostructures is significantly enhanced. The heterostructures with improved stability also show excellent transport properties similar to their bulk counterparts. These layered chemistries demonstrate the advantage of a broad range of tunable bandgaps and high-absorption coefficient in the visible spectrum. The proposed 2D heterostructured material holds potential for nano-optoelectronic devices as well as for effective photovoltaics.

有机-无机卤化物钙钛矿太阳能电池因其低成本的制造、灵活性和高功率转换效率而备受关注。最近的努力表明，有机 - 无机卤化物钙钛矿从三维（2D）减少为调整其电子特性提供了一个令人兴奋的机会。在这里，我们使用第一性原理密度泛函理论探索了降维和异质结构工程对二维杂化有机-无机卤化物钙钛矿的能量稳定性、带隙和传输特性等固有材料特性的影响。我们表明工程钙钛矿异质结构的能量稳定性显着增强。具有改进稳定性的异质结构也显示出与其体相类似的优异传输特性。这些分层的化学物质证明了在可见光谱中具有广泛的可调带隙和高吸收系数的优势。所提出的二维异质结构材料具有用于纳米光电器件和有效光伏的潜力。