Unveiling oxidation mechanism of bulk ZrS₂ Academic Article

abstract

• Abstract 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. Graphic Abstract

authors

• Krishnamoorthy, Aravind

published proceedings

• MRS ADVANCES

altmetric score

• 8.08

author list (cited authors)

• Yang, L., Tiwari, S. C., Jo, S. S., Hong, S., Mishra, A., Krishnamoorthy, A., ... Vashishta, P.

citation count

• 3

complete list of authors

• Yang, Liqiu||Tiwari, Subodh C||Jo, Seong Soon||Hong, Sungwook||Mishra, Ankit||Krishnamoorthy, Aravind||Kalia, Rajiv K||Nakano, Aiichiro||Jaramillo, R||Vashishta, Priya

publication date

• May 2021

publisher

• Springer Nature  Publisher

published in

• MRS Advances  Journal

keywords

• Oxidation Dynamics
• Reactive Force Field
• Reactive Molecular Dynamics Simulation
• Zro2

Digital Object Identifier (DOI)

• 10.1557/s43580-021-00007-2

start page

• 303

end page

• 306

volume

• 6

issue

• 11

URL

• http://dx.doi.org/10.1557/s43580-021-00007-2