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

Borlido P, Huran AW, Marques MAL, Botti S (2020)

Publication Type: Journal article

Publication year: 2020

Journal

Physical Chemistry Chemical Physics Royal Society of Chemistry

Book Volume: 22

Pages Range: 8442-8449

Journal Issue: 16

DOI: 10.1039/c9cp06942a

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 anab initioglobal 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 sp²and sp³bonds. 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.

Involved external institutions

Friedrich-Schiller-Universität Jena

Germany (DE) Martin-Luther-Universität Halle-Wittenberg (MLU)

Germany (DE)

How to cite

APA:

Borlido, P., Huran, A.W., Marques, M.A.L., & Botti, S. (2020). Novel two-dimensional silicon-carbon binaries by crystal structure prediction. Physical Chemistry Chemical Physics, 22(16), 8442-8449. https://doi.org/10.1039/c9cp06942a

MLA:

Borlido, Pedro, et al. "Novel two-dimensional silicon-carbon binaries by crystal structure prediction." Physical Chemistry Chemical Physics 22.16 (2020): 8442-8449.

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