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Novel two-dimensional silicon–carbon binaries by crystal structure prediction

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

Ref.: Phys. Chem. Chem. Phys. (selected as 2020 HOT PCCP Article) 22, 8442-8449 (2020)

Abstract: The semimetallic bandstructure of graphene and silicene limit their use in functional devices. Mixing silicon and carbon offers a rather unexplored pathway to build semiconducting sheets compatible with current Si-based electronics. We present here a complete theoretical study of the phase diagram of two-dimensional silicon-carbon binaries. To scan the composition range, we employ an ab initio global structural prediction method, complemented by exhaustive enumeration of two-dimensional structure prototypes. We find a wealth of two-dimensional low-energy structures, from standard honeycomb single- and double- layers, passing by dumbbell geometries, to carbon nanosheets bridged by Si atoms. Many of these phases depart from planarity, either through buckling, or by germinating three-dimensional networks with a mixture of sp2 and sp3 bonds. We further characterize the most interesting crystal structures, unveiling a large variety of electronic properties, that could be exploited to develop high-performance electronic devices at the nanoscale.

Citations: 0 (Google scholar)

DOI: 10.1039/C9CP06942A

Bibtex:

@article{Borlido_2020,
	doi = {10.1039/c9cp06942a},
	url = {https://doi.org/10.1039%2Fc9cp06942a},
	year = 2020,
	publisher = {Royal Society of Chemistry ({RSC})},
	volume = {22},
	number = {16},
	pages = {8442--8449},
	author = {Pedro Borlido and Ahmad W. Huran and Miguel A. L. Marques and Silvana Botti},
	title = {Novel two-dimensional silicon{\textendash}carbon binaries by crystal structure prediction},
	journal = {Physical Chemistry Chemical Physics}
}