Unveiling oxidation mechanism of bulk ZrS2
Author(s)Jo, Seong Soon; Jaramillo, Rafael
MetadataShow full item record
Transition metal dichalcogenides have shown great potential for next-generation electronic and optoelectronic devices. However, native oxidation remains a major issue in achieving their long-term stability, especially for Zr-containing materials such as ZrS₂. Here, we develop a first principles-informed reactive forcefield for Zr/O/S to study oxidation dynamics of ZrS₂. Simulation results reveal anisotropic oxidation rates between (210) and (001) surfaces. The oxidation rate is highly dependent on the initial adsorption of oxygen molecules on the surface. Simulation results also provide reaction mechanism for native oxide formation with atomistic details.
DepartmentMassachusetts Institute of Technology. Department of Materials Science and Engineering
Springer International Publishing
Yang, Liqiu et al. “Unveiling oxidation mechanism of bulk ZrS2.” MRS Advances 2021 (February 2021): doi.org/10.1557/s43580-021-00007-2. © 2021 The Author(s)
Final published version