Effect of heterostructure engineering on electronic structure and transport properties of two-dimensional halide perovskites
Effect of heterostructure engineering on electronic structure and transport properties of two-dimensional halide perovskites
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DOI：
10.1016/j.commatsci.2021.110823
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发表时间：
2021-08-28
影响因子：
3.3
通讯作者：
Balasubramanian, Ganesh
中科院分区：
文献类型：
--
作者：
Singh, Rahul;Singh, Prashant;Balasubramanian, Ganesh
有机-无机卤化物钙钛矿太阳能电池由于其低成本制造、灵活性和高功率转换效率而引起了人们的广泛关注。最近的努力表明，从三维到二维（2D）的有机-无机卤化物钙钛矿的减少有望提供一个令人兴奋的机会来调整其电子特性。在这里，我们探讨了降维和异质结构工程的内在材料性能，如能量稳定性，带隙和输运性能的二维混合有机-无机卤化物钙钛矿使用第一性原理密度泛函理论的影响。我们表明，工程钙钛矿异质结构的能量稳定性显着增强。具有改进的稳定性的异质结构也显示出类似于它们的本体对应物的优异的输运性质。这些层状化学物质展示了宽范围的可调谐带隙和可见光谱中的高吸收系数的优点。所提出的2D异质结构材料具有纳米光电器件以及有效的光电子学的潜力。
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 twodimensions (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.