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Synthesis of a Thiol Building Block for the Crystallization of a Semiconducting Gyroidal Metal-sulfur Framework
Published on: April 9, 2018
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Two-dimensional copper thio- and seleno-cyanates.
1Department of Physics, National Technical University of Athens, GR-15780, Athens, Greece. leont@mail.ntua.gr.
Physical Chemistry Chemical Physics : PCCP
|February 26, 2016
Summary
Researchers discovered novel two-dimensional (2D) forms of copper thiocyanate (CuSCN) and copper seleno-cyanate (CuSeCN). These 2D materials exhibit stability comparable to their 3D counterparts, suggesting potential for experimental synthesis.
Area of Science:
- Materials Science
- Solid-State Chemistry
- Computational Materials Science
Background:
- Copper thiocyanate (CuSCN) and copper seleno-cyanate (CuSeCN) are known 3D materials with established crystalline structures.
- These materials typically feature tetrahedral bonding networks in their bulk forms.
Purpose of the Study:
- To theoretically identify and characterize novel two-dimensional (2D) forms of CuSCN and CuSeCN.
- To investigate the stability and potential synthesis of these 2D materials.
Main Methods:
- Density-functional theory (DFT) calculations were employed to explore potential 2D structures.
- Cohesive energies were calculated to assess the stability of the identified 2D phases.
Main Results:
- Two-dimensional (2D) phases of CuSCN and CuSeCN were identified, featuring SCN or SeCN groups protruding from copper planes.
- The cohesive energies of stacked 2D sheets were found to be comparable to those of the known 3D alpha and beta structures.
- Less stable 2D phases with honeycomb-like structures were also identified as local energy minima.
Conclusions:
- 2D CuSCN and CuSeCN materials are theoretically predicted to be stable and potentially synthesizable under suitable experimental conditions.
- The identified 2D structures offer new avenues for exploring the properties and applications of copper chalcogenide cyanates.
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