Si基外延Ru2Si3电子结构及光学性质研究

采用基于第一性原理的赝势平面波方法，对异质外延关系为Ru₂Si₃ （100）//Si（001），取向关系为Ru₂Si₃［010］//Si［110］正交相的Ru₂Si₃平衡体系下的能带结构、态密度和光学性质等进行了理论计算.计算结果表明：当晶格常数a取值为1093 nm时，正交相Ru₂Si₃处于稳定状态并且是具有带隙值 关键词： 外延 第一性原理 电子结构 光学性质

First-principles study on the band structure and optical properties of strained Ru_2 Si_3 semiconductor

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...