摘要: We have performed a first-principles investigation of the microscopic properties of random crystalline Si-C alloys. An ab initio tight-binding molecular-dynamics method is used to determine the microscopic atomic structure of the alloys. For small to moderate concentrations of C in Si, we find that the electronic structure shows a decrease of the band gap from that of pure Si. This result is unexpected since both ordered SiC and pure carbon (diamond) have much larger band gaps than Si. Plane-wave calculations were also done on …
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