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A Global-optimization Study of the Phase Diagram of Free-standing Hydrogenated Two-dimensional Silicon

Authors: P. Borlido, M.A.L. Marques, and S. Botti

Ref.: J. Phys. Chem. C 125, 6298-6305 (2021)

Abstract: We perform a comprehensive study of the phase space of two-dimensional hydrogenated silicon. To scan the composition space, we employ an efficient constrained global structural prediction method, capable of exploring all possible bonding patterns on an equal footing. We find an interesting landscape of crystalline geometries, among which hydrogenated versions of mono- and bilayer silicene and haeckelites. The lowest energy phases, however, are buckled, with geometrical features similar to those of surface reconstructions. We observe that many structures can be described as connected nanowires exhibiting shared silicon pentagons. All studied systems are semiconducting with sizable band gaps. Considering the similarity of some of these structures with recently synthesized 2D silicon phases and their low formation energies, we expect that these 2D materials can be produced experimentally.

Citations: 3 (Google scholar)

DOI: 10.1021/acs.jpcc.0c10753

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Bibtex:

@article{Borlido_2021,
	doi = {10.1021/acs.jpcc.0c10753},
	url = {https://doi.org/10.1021%2Facs.jpcc.0c10753},
	year = 2021,
	month = {mar},
	publisher = {American Chemical Society ({ACS})},
	volume = {125},
	number = {11},
	pages = {6298--6305},
	author = {Pedro Borlido and Miguel A. L. Marques and Silvana Botti},
	title = {A Global-Optimization Study of the Phase Diagram of Free-Standing Hydrogenated Two-Dimensional Silicon},
	journal = {The Journal of Physical Chemistry C}
}