期刊
PHYSICAL REVIEW LETTERS
卷 86, 期 26, 页码 6006-6009出版社
AMERICAN PHYSICAL SOC
DOI: 10.1103/PhysRevLett.86.6006
关键词
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The crystal structures and the luminescent properties of FeSi2 in the FeSi2/Si heteroepitaxial system have been investigated by first principles calculations. The results indicate that the heteroepitaxial beta -FeSi2 facing Si(111) by the (110) plane will be deformed from an orthorhombic to a monoclinic P2(1)/c structure with a gamma angle of 95 degrees. The strained crystal has a direct gap band structure and a finite oscillator strength of 0.7 between the band edges at the Y point. Since an indirect type band structure is obtained for other heteroepitaxial relationships, as well as for the bulk beta -FeSi2, we propose the strained FeSi2(110)/Si(111) structure to be the origin of the luminescence observed in the FeSi2/Si systems.
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