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物理学报 2010
First-principles study on the band structure and optical properties of strained Ru_2 Si_3 semiconductor
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Abstract:
We calculated the band structure , density of states and optical properties of semiconductor material Ru_2Si_ 3 epitaxial-grown on Ru_2Si_3 (100)//Si(001) with Ru_2Si_3 010]//Si110] by using the pseudo-potential plane wave method based on first principles methods. As shown by the calculated results, orthorhombic Ru_2Si_3 is not only a directs emiconductor with the band gap of 0.773 eV, but also in stable condition when the lattice parameter a is 1.093 nm.The valence bands of Ru_2Si_3 are mainly composed o...