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arXiv · 2007.00117

Growth kinetics and atomistic mechanisms of native oxidation of ZrS$_x$Se$_{2-x}$ and MoS$_2$ crystals

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·Rafael Jaramillo
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Abstract

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 ZrS$_x$Se$_{2-x}$ alloys and MoS$_2$. ZrS$_x$Se$_{2-x}$ alloys oxidize rapidly, and the oxidation rate increases with Se content. Oxidation of basal surfaces is initiated by favorable O$_2$ 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 SO$_2$. In contrast, MoS$_2$ basal surfaces are stable due to unfavorable oxygen adsorption. Our results provide insight and quantitative guidance for designing and processing semiconductor devices based on ZrS$_x$Se$_{2-x}$ and MoS$_2$, and identify the atomistic-scale mechanisms of bonding and phase transformations in layered materials with competing anions.

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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, Rafael Jaramillo. 2020-06-30. Growth kinetics and atomistic mechanisms of native oxidation of ZrS$_x$Se$_{2-x}$ and MoS$_2$ crystals. https://doi.org/10.1021/acs.nanolett.0c03263

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