Mechanical and Electronic Properties of P42/mnm Silicon Carbides
2016 ◽
Vol 71
(5)
◽
pp. 387-396
◽
Keyword(s):
AbstractTwo new phases of Si8C4 and Si4C8 with the P42/mnm symmetry are proposed. Using first principles calculations based on density functional theory, the structural, elastic, and electronic properties of Si8C4 and Si4C8 are studied systematically. Both Si8C4 and Si4C8 are proved to be mechanically and dynamically stable. The elastic anisotropies of Si8C4 and Si4C8 are studied in detail. Electronic structure calculations show that Si8C4 and Si4C8 are indirect semiconductors with the band gap of 0.74 and 0.15 eV, respectively.
2016 ◽
Vol 3
(1)
◽
pp. 015901
◽
2017 ◽
Vol 19
(23)
◽
pp. 15021-15029
◽