Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 22, Issue 38, Pages 21809-21815Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/d0cp03706k
Keywords
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Funding
- Polish National Science Center (NCN) [2016/23/G/ST5/04320]
- European Regional Development Fund, Research and Innovation Operational Program [ITMS2014+: 313011W085]
- Slovak Research and Development Agency [APVV-18-0168]
- Italian MIUR [PRIN 2017Z8TS5B]
- Regione Lazio through project SIMAP
- Interdisciplinary Centre for Mathematical and Computational Modelling (ICM), University of Warsaw under grant ADVANCE++ [GA76-19]
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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.
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