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

doi:10.1021/acs.nanolett.0c03263

Growth Kinetics and Atomistic Mechanisms of Native Oxidation of ZrS_xSe_{2- x}and 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 journal › Article › peer-review

23 Scopus citations

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.

Original language	English (US)
Pages (from-to)	8592-8599
Number of pages	8
Journal	Nano letters
Volume	20
Issue number	12
DOIs	https://doi.org/10.1021/acs.nanolett.0c03263
State	Published - Dec 9 2020

All Science Journal Classification (ASJC) codes

Bioengineering
General Chemistry
General Materials Science
Condensed Matter Physics
Mechanical Engineering

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10.1021/acs.nanolett.0c03263

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Jo, S. S., Singh, A., Yang, L., Tiwari, S. C., Hong, S., Krishnamoorthy, A., Sales, M. G., Oliver, S. M., Fox, J., Cavalero, R. L., Snyder, D. W., Vora, P. M., McDonnell, S. J., Vashishta, P., Kalia, R. K., Nakano, A., & Jaramillo, R. (2020). Growth Kinetics and Atomistic Mechanisms of Native Oxidation of ZrS_xSe_{2- x}and MoS₂Crystals. Nano letters, 20(12), 8592-8599. https://doi.org/10.1021/acs.nanolett.0c03263

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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",

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month = dec,

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doi = "10.1021/acs.nanolett.0c03263",

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Jo, SS, Singh, A, Yang, L, Tiwari, SC, Hong, S, Krishnamoorthy, A, Sales, MG, Oliver, SM, Fox, J, Cavalero, RL, Snyder, DW, Vora, PM, McDonnell, SJ, Vashishta, P, Kalia, RK, Nakano, A & Jaramillo, R 2020, 'Growth Kinetics and Atomistic Mechanisms of Native Oxidation of ZrS_xSe_{2- x}and MoS₂Crystals', Nano letters, vol. 20, no. 12, pp. 8592-8599. https://doi.org/10.1021/acs.nanolett.0c03263

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T1 - Growth Kinetics and Atomistic Mechanisms of Native Oxidation of ZrSxSe2- xand MoS2Crystals

AU - Jo, Seong Soon

AU - Singh, Akshay

AU - Yang, Liqiu

AU - Tiwari, Subodh C.

AU - Hong, Sungwook

AU - Krishnamoorthy, Aravind

AU - Sales, Maria Gabriela

AU - Oliver, Sean M.

AU - Fox, Joshua

AU - Cavalero, Randal L.

AU - Snyder, David W.

AU - Vora, Patrick M.

AU - McDonnell, Stephen J.

AU - Vashishta, Priya

AU - Kalia, Rajiv K.

AU - Nakano, Aiichiro

AU - Jaramillo, R.

PY - 2020/12/9

Y1 - 2020/12/9

N2 - 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.

AB - 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.

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Growth Kinetics and Atomistic Mechanisms of Native Oxidation of ZrS_xSe_{2- x}and MoS₂Crystals

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