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

Novel Au- and Ge-based two-dimensional materials formed through topotactic transitions of AlB2-like structures
by Tsetseris, Leonidas
Abstract:
The topotactic reaction of a layered compound, for example CaGe2, with HCl solution is a common and facile method to produce two-dimensional (2D) materials. In this work we demonstrate with first-principles calculations that this technique can potentially lead to a whole new family of 2D materials starting from three-dimensional crystals with AlB2-like structures. As representative cases, we show here that the de-intercalation of Sc and Ca atoms from ScAuGe and Ca2AuGe3 crystals is strongly exothermic and produces the stable 2D monolayers AuGeH and AuGe3H3, respectively. Remarkably, both metals (AuGeH) and semiconductors (AuGe3H3) can be prepared by this method. Based on the broad availability of AlB2-like structures with varying stoichiometries, there are several possibilities to prepare novel functional 2D materials with suitable topotactic transitions.
Reference:
Novel Au- and Ge-based two-dimensional materials formed through topotactic transitions of AlB2-like structures (Tsetseris, Leonidas), In Nanoscale, The Royal Society of Chemistry, volume 8, 2016.
Bibtex Entry:
@article{C6NR03698H,
 author = {Tsetseris, Leonidas},
 title = {Novel Au- and Ge-based two-dimensional materials formed through topotactic transitions of AlB2-like structures},
 journal = {Nanoscale},
 year = {2016},
 bibyear = {2016},
 volume = {8},
 issue = {28},
 pages = {13558-13561},
 publisher = {The Royal Society of Chemistry},
 doi = {10.1039/C6NR03698H},
 url = {http://dx.doi.org/10.1039/C6NR03698H},
 abstract = {The topotactic reaction of a layered compound{,} for example CaGe2{,} with HCl solution is a common and facile method to produce two-dimensional (2D) materials. In this work we demonstrate with first-principles calculations that this technique can potentially lead to a whole new family of 2D materials starting from three-dimensional crystals with AlB2-like structures. As representative cases{,} we show here that the de-intercalation of Sc and Ca atoms from ScAuGe and Ca2AuGe3 crystals is strongly exothermic and produces the stable 2D monolayers AuGeH and AuGe3H3{,} respectively. Remarkably{,} both metals (AuGeH) and semiconductors (AuGe3H3) can be prepared by this method. Based on the broad availability of AlB2-like structures with varying stoichiometries{,} there are several possibilities to prepare novel functional 2D materials with suitable topotactic transitions.},
}