Wegner Wojciech, Tokár Kamil, Lorenzana Jose, Derzsi Mariana, Grochala Wojciech
College of Inter-Faculty Individual Studies in Mathematics and Natural Sciences, University of Warsaw, ul. Banacha 2c, 02-097 Warsaw, Poland and Center of New Technologies, University of Warsaw, Zwirki i Wigury 93, 02-089 Warsaw, Poland.
Advanced Technologies Research Institute, Faculty of Materials Science and Technology in Trnava, Slovak University of Technology in Bratislava, J. Bottu 25, 917 24 Trnava, Slovakia and Institute of Physics, Slovak Academy of Sciences, 845 11 Bratislava, Slovakia.
Phys Chem Chem Phys. 2020 Oct 7;22(38):21809-21815. doi: 10.1039/d0cp03706k.
AgF2 is a layered material and a correlated charge transfer insulator with an electronic structure very similar to the parent compounds of cuprate high-TC superconductors. It is also interesting as it is a powerful oxidizer. Here we present a first principles computation of its electronic properties in a slab geometry including its work function for the (010) surface (7.76 eV) which appears to be the highest among known materials with non-dipolar surfaces, and surpassing even that of fluorinated diamond (7.24 eV). We demonstrate that AgF2 will show a "broken-gap" type alignment becoming electron doped and promoting injection of holes in many wide band gap insulators if chemical reaction can be avoided. Novel junction devices involving p type and n type superconductors have been proposed. The issue of chemical reaction is discussed in connection with the possibility to create flat AgF2 monolayers achieving high-TC superconductivity. As a first step in this direction, we studied the stability and properties of an isolated AgF2 monolayer.
氟化银（II）是一种层状材料，也是一种关联电荷转移绝缘体，其电子结构与铜酸盐高温超导体的母体化合物非常相似。它还是一种强氧化剂，这一点也很有趣。在此，我们给出了其在平板几何结构中的电子性质的第一性原理计算结果，包括其（010）表面的功函数（7.76电子伏特），这似乎是已知非偶极表面材料中最高的，甚至超过了氟化金刚石（7.24电子伏特）。我们证明，如果能避免化学反应，氟化银（II）将在许多宽带隙绝缘体中呈现“带隙破裂”型排列，成为电子掺杂并促进空穴注入。已经提出了涉及p型和n型超导体的新型结器件。结合制备实现高温超导的平整氟化银（II）单层的可能性，讨论了化学反应问题。作为朝这个方向迈出的第一步，我们研究了孤立的氟化银（II）单层的稳定性和性质。
