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

P. Borlido, A. Huran, M. Marques, S. Botti

Physical Chemistry Chemical Physics, 22, 8442–8449, (2020)

DOI: 10.1039/c9cp06942a

Download: BibTEX

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.

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{"type":"article", "name":"p.borlido20204", "author":"P. Borlido and A. Huran and M. Marques and S. Botti", "title":"Novel twodimensional silicon–carbon binaries by crystal structure prediction", "journal":"Physical Chemistry Chemical Physics", "volume":"22", "OPTnumber":"16", "OPTmonth":"4", "year":"2020", "OPTpages":"8442–8449", "OPTnote":"", "OPTkey":"", "DOI":"10.1039/c9cp06942a"}
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