探索 Mo 掺杂对 HfO2 和 ZrO2 基 RRAM 中氧空位形成和均匀性的影响,The Journal of Physical Chemistry C

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探索 Mo 掺杂对 HfO2 和 ZrO2 基 RRAM 中氧空位形成和均匀性的影响
The Journal of Physical Chemistry C ( IF 3.3 ) Pub Date : 2023-08-03 , DOI: 10.1021/acs.jpcc.3c02564
Dong-Lan Zhang ₁ , Jiong Wang ₁ , Rui-Qi Zhao ₁ , Dong-Yu Cui ₁ , Qing Wu ₂

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金属掺杂在电阻式随机存取存储器（RRAM）的电阻切换机制中起着重要作用。通过首次研究，研究了不同氧分压（P _O_₂）和温度（T ）下氧空位（V _{O ）的形成能、Mo掺杂剂与V}_O的相互作用以及Mo掺杂缺陷体系的电子结构。原理计算。研究发现Mo掺杂显着降低了中性V _{O的形成能并降低了+2电荷V}_O的稳定性，特别是在Mo掺杂HfO ₂体系中。P _O_₂较低且较高T值更有利于 V _O的形成。Mo和电荷态为0和+1q的V _O之间的强吸引力使得掺杂剂周围产生更多的氧空位，表明Mo掺杂剂可以有效调节V _{O的分布，从而提高HfO}₂ - 和ZrO的均匀性₂基 RRAM。电子结构结果表明Mo掺杂可以显着提高器件的电导率；更多电子将集中在掺杂剂 V _O周围及其周围的原子，从而促进导电丝（CF）的形成。由此可见，Mo掺杂可以降低化成电压，提高HfO ₂和ZrO ₂基RRAM的电阻切换性能，为金属掺杂HfO ₂和ZrO ₂基RRAM器件的应用提供理论指导。。

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Exploring the Effects of Mo Doping on Oxygen Vacancy Formation and Uniformity in HfO2- and ZrO2-Based RRAMs

Metal doping plays an important role in the resistance switching mechanism of the resistive random access memory (RRAM). The oxygen vacancy (V_O) formation energy under different oxygen partial pressures (P_O₂) and temperatures (T), the interaction of Mo dopant with V_O, and the electronic structures of Mo-doped defect systems have been investigated by first-principles calculations. It is found that Mo doping significantly reduces the formation energy of neutral V_O and decreases the stability of the +2 charged V_O, especially in the Mo-doped HfO₂ system. Lower P_O₂ and higher T values are more energetically favorable to the formation of V_O. The strong attraction between Mo and V_O with charge states of 0 and +1q allows more oxygen vacancies to generate around the dopant, indicating that the Mo dopant can effectively modulate the distribution of V_O, thus improving the uniformity of HfO₂- and ZrO₂-based RRAMs. The results of the electronic structures show that Mo doping can significantly enhance the conductivity of the devices; more electrons will be localized around the dopant, V_O, and their surrounding atoms, thus promoting the formation of conductive filaments (CFs). It can be concluded that Mo doping can reduce the forming voltage and improve the resistance switching performance of HfO₂- and ZrO₂-based RRAMs, which provides theoretical guidance for the applications of metal-doped HfO₂- and ZrO₂-based RRAM devices.

更新日期：2023-08-03

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