Δημοσιεύσεις

Project Acronym: Q2D
Title: First-principles quantum-mechanical studies on two-dimensional (2D) and quasi-2D materials
Affiliation: national technical university of athens
Pi: Tsetseris Leonidas
Research Field: chemical sciences and materials

Two-dimensional cyanates: stabilization through hydrogenation
by Tsetseris, Leonidas
Abstract:
According to first-principles calculations, it should be possible to grow two-dimensional (2D) forms of copper thio-cyanate (CuSCN) and copper seleno-cyanate (CuSeCN) since their energies are only marginally higher than those of their most stable three-dimensional (3D) wurtzite structures. Here we show using the same theoretical approach that chemisorption reactions of hydrogen molecules with the above-mentioned 2D CuSCN and CuSeCN systems enhance their stability as they decrease the energy difference with respect to the corresponding hydrogenated forms of the wurtzite crystals. Hydrogenation causes a sizeable decrease in the energy band gap by 0.56 eV and 0.65 eV for hydrogenated 2D-CuSCN (CuSCNH2) and 2D-CuSeCN (CuSeCNH2), respectively. Finally, we describe the stability of hydrogen vacancies in CuSCNH2 and CuSeCNH2 and show that the presence of isolated single H vacancies or di-vacancies does not affect significantly the electronic properties of the host systems close to the valence and conduction band edges.
Reference:
Two-dimensional cyanates: stabilization through hydrogenation (Tsetseris, Leonidas), In Phys. Chem. Chem. Phys., The Royal Society of Chemistry, volume 18, 2016.
Bibtex Entry:
@article{C6CP02613C,
 author = {Tsetseris, Leonidas},
 title = {Two-dimensional cyanates: stabilization through hydrogenation},
 journal = {Phys. Chem. Chem. Phys.},
 year = {2016},
 bibyear = {2016},
 volume = {18},
 issue = {21},
 pages = {14662-14666},
 publisher = {The Royal Society of Chemistry},
 doi = {10.1039/C6CP02613C},
 url = {http://dx.doi.org/10.1039/C6CP02613C},
 abstract = {According to first-principles calculations{,} it should be possible to grow two-dimensional (2D) forms of copper thio-cyanate (CuSCN) and copper seleno-cyanate (CuSeCN) since their energies are only marginally higher than those of their most stable three-dimensional (3D) wurtzite structures. Here we show using the same theoretical approach that chemisorption reactions of hydrogen molecules with the above-mentioned 2D CuSCN and CuSeCN systems enhance their stability as they decrease the energy difference with respect to the corresponding hydrogenated forms of the wurtzite crystals. Hydrogenation causes a sizeable decrease in the energy band gap by 0.56 eV and 0.65 eV for hydrogenated 2D-CuSCN (CuSCNH2) and 2D-CuSeCN (CuSeCNH2){,} respectively. Finally{,} we describe the stability of hydrogen vacancies in CuSCNH2 and CuSeCNH2 and show that the presence of isolated single H vacancies or di-vacancies does not affect significantly the electronic properties of the host systems close to the valence and conduction band edges.},
}