Issue 16, 2020

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

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.

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

Supplementary files

Article information

Article type
Paper
Submitted
24 Dec 2019
Accepted
01 Apr 2020
First published
01 Apr 2020

Phys. Chem. Chem. Phys., 2020,22, 8442-8449

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

P. Borlido, A. W. Huran, M. A. L. Marques and S. Botti, Phys. Chem. Chem. Phys., 2020, 22, 8442 DOI: 10.1039/C9CP06942A

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