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Synthesis of Hypervalent Iodonium Alkynyl Triflates for the Application of Generating Cyanocarbenes
Published on: September 8, 2013
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Two-dimensional cyanates: stabilization through hydrogenation.
1Department of Physics, National Technical University of Athens, GR-15780, Athens, Greece. leont@mail.ntua.gr.
Physical Chemistry Chemical Physics : PCCP
|May 17, 2016
Summary
Two-dimensional copper thiocyanate (CuSCN) and copper seleno-cyanate (CuSeCN) become more stable when hydrogen molecules chemisorb onto them. This hydrogenation significantly reduces their band gaps, enhancing their electronic properties for potential applications.
Area of Science:
- Materials Science
- Computational Chemistry
- Condensed Matter Physics
Background:
- Two-dimensional (2D) materials offer unique electronic properties.
- Copper thiocyanate (CuSCN) and copper seleno-cyanate (CuSeCN) were theoretically predicted to exist in 2D forms.
- Stability and electronic properties of these 2D materials require further investigation.
Purpose of the Study:
- To investigate the stability of 2D CuSCN and CuSeCN.
- To explore the effect of hydrogen chemisorption on their stability and electronic properties.
- To analyze the impact of hydrogen vacancies on the electronic structure.
Main Methods:
- First-principles calculations were employed.
- Chemisorption reactions of hydrogen molecules were simulated.
- Electronic band structures and defect properties were analyzed.
Main Results:
- Hydrogenation significantly enhances the stability of 2D CuSCN and CuSeCN.
- Hydrogenated 2D-CuSCN (CuSCNH2) and 2D-CuSeCN (CuSeCNH2) exhibit reduced energy band gaps (0.56 eV and 0.65 eV, respectively).
- Hydrogen vacancies have a minimal impact on the electronic properties near the band edges.
Conclusions:
- Chemically bonding hydrogen to 2D CuSCN and CuSeCN stabilizes these materials.
- Hydrogenation offers a pathway to tune the electronic properties, particularly the band gap, of these 2D materials.
- The electronic properties of hydrogenated 2D copper cyanates are robust against the presence of simple hydrogen vacancies.
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