Journal
SCIENTIFIC REPORTS
Volume 7, Issue -, Pages -Publisher
NATURE PUBLISHING GROUP
DOI: 10.1038/s41598-017-10670-x
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Funding
- National Natural Science Foundation of China [91641128, 51202137, 61240054, 10974131]
- Shanghai Pujiang Talent program [12PJ1406500]
- Shanghai Thousands Plan
- Shanghai High-tech Area of Innovative Science and Technology [14521100602]
- Science and Technology Commission of Shanghai Municipality
- Key Program of Innovative Scientific Research [14ZZ130]
- Education Commission of Shanghai Municipality
- State Key Laboratory of Heavy Oil Processing, the China University of Petroleum [SKLOP201402001]
- Institute of Low-dimensional Carbons and Device Physics and the Shanghai Key Laboratory of High Temperature Superconductors, Shanghai University
- Fundamental Research Funds from the Central University of China [N110105001, N120505001]
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Compared to the pure two-dimensional (2D) graphene and silicene, the binary 2D system silagraphenes, consisting of both C and Si atoms, possess more diverse electronic structures depending on their various chemical stoichiometry and arrangement pattern of binary components. By performing calculations with both density functional theory and a Tight-binding model, we elucidated the formation of Dirac cone (DC) band structures in SiC3 and Si3C as well as their analogous binary monolayers including SiGe3, Si3Ge, GeC3, and Ge3C. A ring coupling mechanism, referring to the couplings among the six ring atoms, was proposed to explain the origin of DCs in AB(3) and A(3)B binary systems, based on which we discussed the methods tuning the SiC3 systems into self-doped systems. The first-principles quantum transport calculations by non-equilibrium Green's function method combined with density functional theory showed that the electron conductance of SiC3 and Si3C lie between those of graphene and silicene, proportional to the carbon concentrations. Understanding the DC formation mechanism and electronic properties sheds light onto the design principles for novel Fermi Dirac systems used in nanoelectronic devices.
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