MRS Meetings and Events


EL05.04.20 2024 MRS Spring Meeting

Molecular Dynamics Simulation of ZrS2 Oxidation

When and Where

Apr 23, 2024
5:00pm - 7:00pm

Flex Hall C, Level 2, Summit



Liqiu Yang1,Rajiv Kalia1,Aiichiro Nakano1,Priya Vashishta1

University of Southern California1


Liqiu Yang1,Rajiv Kalia1,Aiichiro Nakano1,Priya Vashishta1

University of Southern California1
Among transition metal dichalcogenides (TMDCs) family, ZrS<sub>2</sub> is an important semiconductor and shows superior chemical catalytic properties and electrical properties especially with its 1T phase. ZrS<sub>2</sub> has been reported to be easily oxidized under native environment. Here, we perform large-scale reactive molecular dynamics simulations with optimized reactive force field to study the ZrS<sub>2</sub> oxidation. We present the initial oxidation events locally taking place on the ZrS<sub>2 </sub>surface, which results in surface defects that promote further oxidation. The final product of the thermal oxidation is also investigated. This work provides an atomic-level understanding for describing and controlling the oxidation of ZrS<sub>2</sub> as well as for synthesis of oxide and oxysulfide products.<br/><br/>Acknowledgement:<br/>Research supported by the U.S. Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering, Neutron Scattering and Instrumentation Sciences program under Award DE-SC0023146.


2D materials | chemical reaction

Symposium Organizers

Silvija Gradecak, National University of Singapore
Lain-Jong Li, The University of Hong Kong
Iuliana Radu, TSMC Taiwan
John Sudijono, Applied Materials, Inc.

Symposium Support

Applied Materials

Session Chairs

Lain-Jong Li
John Sudijono

In this Session

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Au Nanoparticle Floating-Gate Memristor Array for Low-Power Neuromorphic System

Multi-Neuron Connection Using Multi-Terminal Floating-Gate Memristor for Unsupervised Learning

Synthesis of Te and Sb Doped Black Phosphorus Single Crystals, Oxidation-Resistance and Room-Temperature Gas Sensing Applications

Structural and Physical Properties of Two Distinct Two-Dimensional Lead Halides with Intercalated Cu(II): A Comparative Study

Van der Waals Interface Engineering for Enhancemen of Semiconductor Device Performance

Monolayer MoS2 with Controllable and Localized Micro-Scale Domains of Strain enabled by Spatially Varying Nanotopography

Semiempirical Pseudopotential Method for Low-Dimensional Materials

Berry Curvature Dipole Induced Giant Mid-Infrared Second-Harmonic Generation in 2D Weyl Semiconductor

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Publishing Alliance

MRS publishes with Springer Nature