Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 17, Issue 24, Pages 15694-15700Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c5cp01601k
Keywords
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Funding
- National Natural Science Foundation of China [11404168, 11304155, 11174150]
- Natural Science Foundation of Jiangsu Province [BK20130031]
- China Postdoctoral Science Foundation [2013M530972]
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Silicene, a buckled two-dimensional honeycomb structure of silicon, has been experimentally synthesized on very few substrates. Furthermore, synthesizing silicene with a Dirac point is another hot research area. However, only silicene grown on Ag(111) has been reported to have a Dirac point, which has lowered the expectations of researchers. Here, three Si monolayer structures, a Si chain-type structure, a two-dimensional hexagonal close packed compound structure, and a two-dimensional hexagonal close packed structure, are generated on a c-BN(111) substrate using a particle-swarm optimization algorithm implemented in CALYPSO code. Band structure calculations show that all three structures exhibit a metallic nature. In particular, due to the absolutely flat conformation of the latter two structures, a linear dispersion exists near the Fermi energy level, indicating that charge carriers can transport like massless Dirac fermions. Our results open an alternative way of searching for other two-dimensional silicon monolayers with Dirac points.
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