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TiO在微电子结构器件中有重要的应用前景.本文以CO2作反应气体,采用直流反应磁控溅射方法成功制备出C掺杂TiO薄膜.采用XRD,XPS和四探针电阻计对薄膜结构、成分和电阻率进行表征.在实验结果的基础之上建立起TiO和C掺杂TiO的计算模型并采用第一性原理方法计算其能带结构和电子态密度.实验结果表明薄膜相结构为面心立方的岩盐结构,C取代O的阴离子掺杂为主要掺杂方式,薄膜电阻率为52.2μ·cm.第一性原理计算结果表明,费米能级穿过TiO的导带,TiO具有金属性导电的能带结构特征;C掺杂TiO后,其金属性导电的能带结构没有改变,只是在费米面附近出现C 2p态提供的杂质能级,杂质能级扩展了TiO的导带宽度并提高了费米面附近的电子能态密度,从而导至TiO电导增加,电阻率降低.第一性原理计算结果与实验结果一致.
TiO has an important application prospect in microelectronic devices.In this paper, C-doped TiO thin films were successfully prepared by reactive DC magnetron sputtering method using CO2 as reaction gas.The structure of thin films was characterized by XRD, XPS and four-probe resistance meter , Composition and resistivity of TiO 2 films were characterized.The calculation models of TiO and C doped TiO 2 were established based on the experimental results and the first-principles method was used to calculate the band structure and electronic density of states.The experimental results show that the phase structure of the films is Face-centered cubic rock salt structure, C substituted for O anion doping as the main doping mode, the film resistivity of 52.2μ · cm .First-principles calculations show that the Fermi level through the conduction band of TiO, TiO has Metallic conductive band structure; C-doped TiO 2, its metallic conductive band structure does not change, but in the vicinity of the Fermi surface appears C 2p state impurity level, impurity level extends the conduction band of TiO Width and increase the density of electrons in the vicinity of the Fermi surface, leading to the increase of the TiO conductance and the decrease of the resistivity. The first-principles calculations are consistent with the experimental results.