Electronic properties of bilayer g-SiC3 system

• Published in: Journal of materials science. Materials in electronics Vol. 32; no. 2; pp. 1888 - 1896
• Main Authors: Niu, Ruixia, Li, Xiaodan, Guan, Yue, Zhang, Ningxia, Hu, Taotao, Zhang, Qiang
• Format: Journal Article
• Language: English
• Published: New York Springer US 2021; Springer Nature B.V
• Subjects: Bilayers; Characterization and Evaluation of Materials; Chemistry and Materials Science; Density functional theory; Energy gap; First principles; Graphene; Hybridization; Materials Science; Mathematical analysis; Nanotechnology devices; Optical and Electronic Materials; Stretching; Tensile stress
• ISSN: 0957-4522; 1573-482X
• DOI: 10.1007/s10854-020-04957-5

In this paper, using first-principles calculations based on density function theory, we systematically investigate the electronic structures and properties of the bilayer g-SiC 3 systems. Among all three bilayer g-SiC 3 systems considered here, the AA stacking (all C/Si atoms in upper SiC 3 layer lie above the C/Si atoms in lower SiC 3 layer) with an indirect bandgap is most stable. The bandgap calculated by PBE and HSE06 are 1.380 eV and 1.959 eV, respectively. Our results revealed that the bandgap could be modulated effectively by applying in-plane biaxial compressing/stretching or vertical strain along the ‘ z ’ axis. When the tensile stress reaches 3%, the bilayer AA g-SiC 3 system changes from semiconductor to semimetal. Moreover, under vertical stretching of ∆ d  = 0.4 Å ( d  = 2.83 Å), the bilayer AA g-SiC 3 turns from an indirect bandgap semiconductor to a direct bandgap semiconductor, which is attractive for realizing the nanoscale multi-functional device applications. Our results provide a theoretical understanding for future SiC 3 -based electronic nanodevices with controlled bandgaps.