Investigation of the dynamic interaction between dopants and oxygen vacancies in amorphous Nb2O5: Simulation and experimental study

• Published in: Materials science & engineering. B, Solid-state materials for advanced technology Solid-state materials for advanced technology, 2023-12, Vol.298, p.116891, Article 116891
• Main Authors: Shih, Chia-Jung, Tsai, Meng-Hung, Chen, Yu-Chen, Chen, Yu-Ta, Li, Ming-Jen, Yen, Hung-Chi, Huang, Cheng-Liang
• Format: Article
• Language: English
• Subjects: Amorphous materials; Niobium pentoxide; Simulation and modeling
• ISSN: 0921-5107; 1873-4944
• DOI: 10.1016/j.mseb.2023.116891

[Display omitted] •Validation of amorphous Nb2O5 model through MD simulations, MSD, and RDF analyses.•Revealing Nb2O5′s amorphous structure, interactions between multivalent Mn dopants and oxygen vacancies, and resultant electronic properties.•Validating simulations through thin films, confirming predicted bandgap alignment. Resistive random-access memory can potentially be used to construct high-speed, low-power, and high-density data-storage drives. Managing oxygen flow at the electrode-oxide interface is vital for improving endurance. Dopant-oxygen interactions govern ion diffusion and vacancy creation. The interactions between multivalent dopants and oxygen vacancies in Nb2O5 have been investigated in previous studies. In this study, we simulated the relationship between a multivalent dopant Mn and oxygen vacancies in amorphous Nb2O5. We introduced oxygen vacancies and Mn ions with different oxidation states to determine the effects of spin densities and band gaps. Experimental results obtained from deposited amorphous thin films validated the simulation results, demonstrating a close agreement between the experimentally obtained (1.11 eV) and predicted bandgaps (0.93 eV). The results of study illuminate the amorphous structure of Nb2O5, the interactions between multivalent Mn dopants and oxygen vacancies, and the resulting electronic properties, offering the potential for designing and optimizing functional materials.