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首页> 外文期刊>The journal of physical chemistry, C. Nanomaterials and interfaces >Structural, Electronic, Stability, and Optical Properties of CsPb1-xSnxIBr2 Perovskites: A First-Principles Investigation
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Structural, Electronic, Stability, and Optical Properties of CsPb1-xSnxIBr2 Perovskites: A First-Principles Investigation

机译：CSPB1-Xsnxibr2 Perovskites的结构，电子，稳定性和光学性质：一致的调查

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摘要

Recently, exploration of stabler and lead-free perovskite absorbers with better cost-effective processability and prominent light harvesting capacity has attracted extensive attentions. Inorganic Cs-based halide perovskites are outstanding in enormous functional materials for their improved long-term stability. In this study, we performed a first-principles investigation based on density functional theory to explore the structural, electronic, stability, and optical properties of both cubic (alpha) and orthorhombic (gamma) phases CsPb1-xSnxIBr2 (x = 0, 0. 25, 0.5, and 0.75). According to our calculations, the energy conversion properties tend to be controlled by the new hybrid states of Sn2+ and Pb2+ with doping of Sn atoms. The calculated formation energies, phase stability diagram analysis, electron localization function, and charge density distribution of these mixed pervoskites demonstrate that they are the most stable among all of the doped CsP1-xSnxIBr2 perovskite series. Notablely, alpha-CsPb0.25Sn0.75IBr2 and gamma-CsPb0.75Sn0.25IBr2 show the strongest absorption within the visible light range, maximum amount of photons absorbent, remarkably stability, and suitable band gaps. Our study provides theoretical insight into the rationale design of highly efficient and stable inorganic halide perovskite photovoltaic devices and sheds a new light on designing and synthesizing the next generation of photovoltaic materials.
机译：最近，具有更好成本效益的可加工性和显着的光线收获能力的勘探机和无铅佩罗夫斯克钛工的探索引起了广泛的关注。基于无机CS的卤化物钙矿在巨大的功能性材料中均出色，以改善长期稳定性。在这项研究中，我们基于密度泛函理论进行了一项原则研究，探讨了立方（α）和正交（γ）阶段CSPB1-XsnXibr2（x = 0,0.1阶段）的结构，电子，稳定性和光学性质。 25,0.5和0.75）。根据我们的计算，能量转换性能倾向于通过SN2 +和PB2 +的新杂化状态控制，其具有Sn原子的掺杂。计算的形成能量，相位稳定性图分析，电子定位函数和这些混合植物的电荷密度分布表明它们在所有掺杂的CSP1-Xsnxibr2钙钛矿系列中是最稳定的。不当，alpha-cspb0.25sn0.75ibr2和γ-cspb0.75sn0.25ib2显示出可见光范围内最强的吸收，最大量的光子吸收剂，非常稳定性和合适的带空隙。我们的研究为高效稳定的无机卤化物钙钛矿光伏器件提供了理论洞察，并揭示了设计和合成下一代光伏材料的新光。

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