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Computer-aided synthesis of cost-effective perovskite crystals: an emerging alternative to silicon solar cells

机译：计算机辅助合成经济高效的钙钛矿晶体：硅太阳能电池的新出现替代品

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One of the ways that scientists and engineers have come up to harness solar power is by inventing photovoltaics. Perovskite, which is one of the most promising materials for solar cell fabrication, has gained much attention in recent years due to its exceptional increase in performance. However, the most challenging issue that has been prevalent is the stability of perovskite solar cells. Perovskite crystal has a general formula of ABX_3, where A and B are cations, and Ⅹ is an anion. The Goldschmidt's tolerance factor and the octahedral tolerance factor are the stability criteria that have to be satisfied by a crystal, for it to be considered a perovskite. Also, there are different combinations of site-A cations, site-B cations, and site-X anions that can give rise to a perovskite crystal. There is, therefore, the need to synthesize perovskite crystals which satisfy these tolerance factors to guarantee stability at a minimum bearable cost. In this paper, we present an optimization problem, where we formulate an objective function to determine site-A cation, site-B cation, and site-X anion that minimize the cost of perovskite crystal synthesis subject to the octahedral and Goldschmidt's tolerance factors to assure stability. We further present three case studies based on this optimization approach. The results indicate that the optimal perovskite crystal structure is ammonium-magnesium-formate with a cost of 0.1784 ($/g), while the percentage variation in cost from the first-best combination to the second-best is 19.24%.
机译：科学家和工程师已经提出了利用太阳能的方式之一是通过发明光伏。佩洛夫斯基特是最有希望的太阳能电池制造材料之一，近年来由于其特殊的性能提高而受到大量关注。然而，普遍存在的最具挑战性的问题是佩洛夫斯太阳能电池的稳定性。 Perovskite晶体具有ABX_3的通式，其中A和B是阳离子，并且是一个阴离子。 Goldschmidt的耐受因子和八面体公差因子是晶体必须满足的稳定标准，因为它被认为是钙钛矿。此外，存在不同的网站组合 - 阳离子，位点-B阳离子和位点-X阴离子，其可以产生钙钛矿晶体。因此，需要合成满足这些公差因素的钙钛矿晶体，以确保最小可耐受性的稳定性。在本文中，我们提出了一种优化问题，在那里我们制定了目标函数，以确定现场-A阳离子，位点-B阳离子和位点-X阴离子，以最小化钙钛矿晶体合成的成本，以至于八面体和Goldschmidt的公差因素。确保稳定性。我们进一步提出了基于这种优化方法的三种案例研究。结果表明，最佳的钙钛矿晶体结构是铵 - 镁 - 甲酸镁，成本为0.1784（$ / g），而第一个最佳组合的成本百分比变化为19.24％。

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