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基于密度泛函理论采用第一性原理对Ti8O16、Ti8O15和Ti8O14三种晶体结构进行电子结构的模拟计算。通过模拟结果的分析推断氧空位的作用:氧空位含量较少时,起捕获电子的作用;氧空位含量较多时,起构成导电细丝的作用;可得出Ti O2阻变机理受导电细丝理论和空间电流限制电荷效应控制的推论。参考模拟计算的结果,通过选择不同的反应磁控溅射镀膜工艺,控制薄膜钛氧比进而改变氧空位含量,可获得低阻态受氧空位导电细丝控制的阻变介质层。采用反应磁控溅射法制备以Ti O2薄膜为阻变层的阻变元件并研究其阻变机理,需要大量的实验以优化镀膜工艺参数,而采用计算模拟的方法探讨阻变机理则可以节约材料和时间成本。
Based on the density functional theory (DFT), the electronic structure of Ti8O16, Ti8O15 and Ti8O14 were calculated by the first principle. Oxygen vacancies can be deduced from the simulation results. When the oxygen vacancies are small, the electrons are captured. When the oxygen vacancies are abundant, they act as conductive filaments. It can be concluded that the resistance mechanism of Ti O2 is affected by the conductive filaments Corollary to Theory and Space Current Limit Charge Effect Control. With reference to the results of simulation calculation, different resistive magnetron sputtering coatings can be used to control the Ti / O ratio of the film and change the oxygen vacancy content. The reactive magnetron sputtering method to prepare the resistive element with the resistive layer of Ti O2 film and to study its resistance change mechanism requires a large amount of experiments to optimize the parameters of the coating process. However, the computational simulation method to explore the resistive mechanism can save Material and time costs.