Unveiling oxidation mechanism of bulk ZrS<inf>2</inf>

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

doi:10.1557/s43580-021-00007-2

Unveiling oxidation mechanism of bulk ZrS<inf>2</inf>

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

Research output: Contribution to journal › Article › peer-review

4 Scopus citations

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: [Figure not available: see fulltext.]

Original language	English
Pages (from-to)	303-306
Number of pages	4
Journal	MRS Advances
Volume	6
Issue number	11
DOIs	https://doi.org/10.1557/s43580-021-00007-2
State	Published - May 1 2021
Externally published	Yes

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title = "Unveiling oxidation mechanism of bulk ZrS2",

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: [Figure not available: see fulltext.]",

author = "Liqiu Yang and Tiwari, \{Subodh C.\} and Jo, \{Seong Soon\} and Sungwook Hong and Ankit Mishra and Aravind Krishnamoorthy and Kalia, \{Rajiv K.\} and Aiichiro Nakano and R. Jaramillo and Priya Vashishta",

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doi = "10.1557/s43580-021-00007-2",

language = "English",

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TY - JOUR

T1 - Unveiling oxidation mechanism of bulk ZrS2

AU - Yang, Liqiu

AU - Tiwari, Subodh C.

AU - Jo, Seong Soon

AU - Hong, Sungwook

AU - Mishra, Ankit

AU - Krishnamoorthy, Aravind

AU - Kalia, Rajiv K.

AU - Nakano, Aiichiro

AU - Jaramillo, R.

AU - Vashishta, Priya

PY - 2021/5/1

Y1 - 2021/5/1

N2 - 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: [Figure not available: see fulltext.]

AB - 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: [Figure not available: see fulltext.]

UR - https://www.scopus.com/pages/publications/85101023142

U2 - 10.1557/s43580-021-00007-2

DO - 10.1557/s43580-021-00007-2

M3 - Article

SN - 2059-8521

VL - 6

SP - 303

EP - 306

JO - MRS Advances

JF - MRS Advances

IS - 11

ER -

Unveiling oxidation mechanism of bulk ZrS<inf>2</inf>

Abstract

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