Growth Kinetics and Atomistic Mechanisms of Native Oxidation of ZrSxSe2- xand MoS2Crystals

Seong Soon Jo, Akshay Singh, Liqiu Yang, Subodh C. Tiwari, Sungwook Hong, Aravind Krishnamoorthy, Maria Gabriela Sales, Sean M. Oliver, Joshua Fox, Randal L. Cavalero, David W. Snyder, Patrick M. Vora, Stephen J. McDonnell, Priya Vashishta, Rajiv K. Kalia, Aiichiro Nakano, R. Jaramillo

Research output: Contribution to journalArticlepeer-review

17 Scopus citations


A thorough understanding of native oxides is essential for designing semiconductor devices. Here, we report a study of the rate and mechanisms of spontaneous oxidation of bulk single crystals of ZrSxSe2-x alloys and MoS2. ZrSxSe2-x alloys oxidize rapidly, and the oxidation rate increases with Se content. Oxidation of basal surfaces is initiated by favorable O2 adsorption and proceeds by a mechanism of Zr-O bond switching, that collapses the van der Waals gaps, and is facilitated by progressive redox transitions of the chalcogen. The rate-limiting process is the formation and out-diffusion of SO2. In contrast, MoS2 basal surfaces are stable due to unfavorable oxygen adsorption. Our results provide insight and quantitative guidance for designing and processing semiconductor devices based on ZrSxSe2-x and MoS2 and identify the atomistic-scale mechanisms of bonding and phase transformations in layered materials with competing anions.

Original languageEnglish (US)
Pages (from-to)8592-8599
Number of pages8
JournalNano letters
Issue number12
StatePublished - Dec 9 2020

All Science Journal Classification (ASJC) codes

  • Bioengineering
  • General Chemistry
  • General Materials Science
  • Condensed Matter Physics
  • Mechanical Engineering


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