化学电容器装置中对平坦AgF2单层的电荷掺杂
Charge doping to flat AgF2 monolayers in a chemical capacitor setup
AI总结：
本文通过DFT计算研究化学电容器装置对平坦AgF2单层的可控掺杂，发现最佳空穴掺杂为14%，但空穴掺杂难以实现，而电子掺杂可通过调节掺杂层数和隔膜厚度精细调控掺杂水平及超导转变温度。
摘要：
通过在适当衬底上进行外延沉积获得的氟化银(II)平坦单层，最近被预测表现出非常强的反铁磁超交换作用，并且如果掺杂到最佳水平，在常压超导方面具有巨大潜力。研究表明，AgF2可以成为一种基于磁性胶水的超导体，在最佳掺杂下临界超导温度接近200 K。在当前工作中，我们计算出最佳掺杂对应于每个化学式单位14%的空穴，即与氧铜酸盐II相当相似。此外，利用DFT计算，我们表明使用最近提出的化学电容器装置确实可以以可控的程度对平坦AgF2单层进行掺杂。与Ag III形成相关的空穴掺杂在本工作探索的装置中被证明难以实现，因为它处于氟阴离子电荷稳定性的边缘，并且不影响d x2-y2流形。然而，在电子掺杂的情况下，操纵不同因素，例如掺杂层数和隔膜厚度，允许对掺杂水平——以及随之而来的TC——进行精细调节，从欠掺杂到过掺杂区域全程可调（以类似于Nd2CuO4类似物的化学掺杂方式）。
英文摘要：
Flat monolayers of silver II fluoride, which could be obtained by epitaxial deposition on an appropriate substrate, have been recently predicted to exhibit very strong antiferromagnetic superexchange and to have large potential for ambient pressure superconductivity if doped to an optimal level. It was shown that AgF2 could become a magnetic glue based superconductor with a critical superconducting temperature approaching 200 K at optimum doping. In the current work we calculate the optimum doping to correspond to 14% of holes per formula unit, i.e. quite similar to that for oxocuprates II. Furthermore, using DFT calculations we show that flat AgF2 single layers can indeed be doped to a controlled extent using a recently proposed chemical capacitor setup. Hole doping associated with formation of Ag III proves to be difficult to achieve in the setup explored in this work as it falls at verge of charge stability of fluoride anions and does not affect the d x2 minus y2 manifold . However, in the case of electron doping, manipulation of different factors, such as number of dopant layers and the thickness of the separator, permits fine tuning of the doping level - and concomitantly TC - all the way from underdoped to overdoped regime (in a similar manner as chemical doping for the Nd2CuO4 analogue).
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