@article{9e76e17b9eb9441bb5c6b5f97f611b16,
title = "Growth Kinetics and Atomistic Mechanisms of Native Oxidation of ZrSxSe2- xand MoS2Crystals",
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 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. ",
author = "Jo, {Seong Soon} and Akshay Singh and Liqiu Yang and Tiwari, {Subodh C.} and Sungwook Hong and Aravind Krishnamoorthy and Sales, {Maria Gabriela} and Oliver, {Sean M.} and Joshua Fox and Cavalero, {Randal L.} and Snyder, {David W.} and Vora, {Patrick M.} and McDonnell, {Stephen J.} and Priya Vashishta and Kalia, {Rajiv K.} and Aiichiro Nakano and R. Jaramillo",
note = "Funding Information: This work was supported by an Office of Naval Research MURI through grant N00014-17-1-2661. This work was supported by a start-up grant from the Indian Institute of Science. We acknowledge the use of facilities and instrumentation supported by NSF through the Massachusetts Institute of Technology (MIT) Materials Research Science and Engineering Center DMR 1419807. This material is based upon work sponsored in part by the U.S. Army Research Office through the Institute for Soldier Nanotechnologies, under contract W911NF-13-D-0001. The work at USC was supported as part of the Computational Materials Sciences Program funded by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, under Award DE-SC0014607. We would also like to thank USC Advanced Research Computing, and the Argonne Leadership Computing Facility under the DOE INCITE and Aurora Early Science programs. The work was financially supported by the National Science Foundation (NSF) through the Pennsylvania State University 2D Crystal Consortium—Materials Innovation Platform (2DCC-MIP) under NSF cooperative agreement DMR-1539916. P.M.V. and S.M.O. acknowledge support from the George Mason University Quantum Science and Engineering Center, Presidential Scholars Program, and from the NSF through Grant 1847782. We acknowledge assistance from the Department of Mineral Sciences, Smithsonian Institution. M.G.S. acknowledges support through the William L. Ballard Jr. Endowed Graduate Fellowship. Publisher Copyright: {\textcopyright} 2020 American Chemical Society.",
year = "2020",
month = dec,
day = "9",
doi = "10.1021/acs.nanolett.0c03263",
language = "English (US)",
volume = "20",
pages = "8592--8599",
journal = "Nano Letters",
issn = "1530-6984",
publisher = "American Chemical Society",
number = "12",
}