立方型Ti-B-N的光学性质的计算

立方型TiBN材料的光学性质对于深刻理解TiBN薄膜材料的光学性质,以及监测和控制TiBN薄膜材料的生长过程起着重要作用。使用基于密度泛函理论的平面波超软赝势方法计算了立方型TiBN的电子结构和光学性质,给出了电子态密度、介电常数、吸收系数、反射力、折射系数、消光系数等计算结果,并对计算结果作了分析。态密度图显示,存在源于B的2p态的态密度峰,分析认为这对立方型TiBN的光学吸收造成了明显影响。同时还计算了立方型TiBN的色度坐标,并根据计算结果对工艺参量与TiBN薄膜材料色度坐标之间的联系作出了分析。

Calculations on Optical Properties of Cubic TiBN

The optical properties of cubic TiBN is important for understanding optical properties of TiBN films,monitoring and controlling the growth of TiBN films.Optical properties of cubic TiBN were investigated by using plane-wave ultrasoft pseudopotential method based on density functional theory.Electronic states density,dielectric function,absorption coefficient,reflectance,refractive index,and extinction coefficient of cubic TiBN were calculated and analysed.density of states results demonstrates that there are peaks that attributed to the 2p states of B,which is considered to have a substantial effect on the optical absorption properties of cubic TiBN.Meanwhile,the colorimetric coordinates of cubic TiBN were calculated,based on which the corelations between colorimetric coordinates of TiBN films and technological parameters were analysed.