探索单斜 ZrO2 忆阻器作为人工嗅觉传感器的可行性：一种原子模拟方法,Advanced Theory and Simulations

当前位置： X-MOL 学术 › Adv. Theory Simul. › 论文详情

Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)

探索单斜 ZrO2 忆阻器作为人工嗅觉传感器的可行性：一种原子模拟方法
Advanced Theory and Simulations ( IF 2.9 ) Pub Date : 2024-03-04 , DOI: 10.1002/adts.202301074
Rajneesh Chaurasiya, Kuan-Ting Chen, Li-Chung Shih, Ya-Chi Huang, Jen-Sue Chen

对于人工嗅觉传感器来说，对气体具有敏感性、选择性和工作电压的存储装置很少有报道。此外，还没有关于人工嗅觉传感器原子方面的报告。本研究报告了单斜 ZrO ₂ (m-ZrO ₂ )的原子模拟。通过考虑电场的不同方向来评估外部电场对氧空位形成的影响。此外，还进行了微调弹性带计算，结果表明，随着所有考虑方向的电场增加，迁移势垒能降低。此外，还模拟了忆阻器件（Ta/m-ZrO _{2 /Pt），通过考虑m-ZrO}₂中不同位置的氧空位，研究了氧空位对电导率的影响。最后，通过研究m-ZrO ₂的(111)表面的气敏特性，评估了m-ZrO ₂基忆阻器用于人工嗅觉传感器的可能性。原始结构对有毒分子（CO ₂、CO、NH ₃和NO ₂）表现出低敏感性，而在富含氧空位的表面上传感性能显着增强。这些原子模拟结果提供了对 Ta/m-ZrO ₂ /Pt 器件的原子级理解，并表明其用作人工嗅觉传感器的潜力。

"点击查看英文标题和摘要"

Exploring the Feasibility of Monoclinic-ZrO2-Based Memristors as Artificial Olfactory Sensors: An Atomistic Simulation Approach

Memory devices with sensitivity, selectivity, and operation voltage towards the gases are rarely reported for artificial olfactory sensors. Additionally, there are no reports available on the atomistic aspects of artificial olfactory sensors. This study reports an atomistic simulation of monoclinic-ZrO₂ (m-ZrO₂). The impact of external electric field on the formation of the oxygen vacancies are evaluated by considering the different directions of electric field. Furthermore, it is conducted nudged elastic band calculations which showed a decrease in the migration barrier energy with an increase in the electric field for all considered directions. Moreover, it is simulated the memristor device (Ta/m-ZrO₂/Pt) and investigated the impact of oxygen vacancies on electrical conductivity by considering oxygen vacancies at different locations in m-ZrO₂. Finally, it is evaluated the possibility of using the m-ZrO₂ based memristor device for an artificial olfactory sensor by studying the gas sensing properties of the (111) surface of m-ZrO₂. The pristine structure exhibits low sensitivity towards toxic molecules (CO₂, CO, NH₃, and NO₂), while the sensing performance is significantly enhanced on the oxygen vacancy rich surface. These atomistic simulation results provide an atomic level understanding of the Ta/m-ZrO₂/Pt device and suggest the potential for it to be use as an artificial olfactory sensor.

更新日期：2024-03-04

点击分享查看原文

点击收藏

阅读更多本刊新发论文