Gigantic work function in layered AgF2

被引:5
|
作者
Wegner, Wojciech [1 ,2 ]
Tokar, Kamil [3 ,4 ]
Lorenzana, Jose [5 ]
Derzsi, Mariana [2 ,3 ]
Grochala, Wojciech [2 ]
机构
[1] Univ Warsaw, Coll Interfac Individual Studies Math & Nat Sci, Ul Banacha 2c, PL-02097 Warsaw, Poland
[2] Univ Warsaw, Ctr New Technol, Zwirki & Wiguly 93, PL-02089 Warsaw, Poland
[3] Slovak Univ Technol Bratislava, Fac Mat Sci & Technol Trnava, Adv Technol Res Inst, J Bottu 25, Trnava 91724, Slovakia
[4] Slovak Acad Sci, Inst Phys, Bratislava 84511, Slovakia
[5] Univ Roma La Sapienza, Inst Complex Syst ISC, Consiglio Nazl Ric, Dipartimento Fis, I-00185 Rome, Italy
关键词
SILVER(II) FLUORIDES; FLUORINATION; SURFACES; BEHAVIOR;
D O I
10.1039/d0cp03706k
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
AgF(2)is a layered material and a correlated charge transfer insulator with an electronic structure very similar to the parent compounds of cuprate high-T(C)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 AgF(2)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 AgF(2)monolayers achieving high-T(C)superconductivity. As a first step in this direction, we studied the stability and properties of an isolated AgF(2)monolayer.
引用
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页码:21809 / 21815
页数:7
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