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
Highlights
Transition metal dichalcogenides (TMDCs) are layered materials with promising electronic and optoelectronic applications such as field-effect transistors (FETs)
While the long-term stability of TMDCs has been studied in different environments to slow down their degradation [5], oxidation mechanisms of ZrS2 remain less understood
To refine the forcefield to better reproduce the groundtruth Zr–S and Zr–O bond-population dynamics in small quantum molecular dynamics (QMD) simulation of ZrS2 oxidation, reactive molecular dynamics (RMD) simulations were performed with the same schedule for the QMD
Summary
Transition metal dichalcogenides (TMDCs) are layered materials with promising electronic and optoelectronic applications such as field-effect transistors (FETs). Among TMDCs, ZrS2 exhibits superior electrical properties [1]. ZrS2 is known to oxidize under ambient conditions [2]. Formation of the native oxide in TMDCs and their properties dictate device processing and their applicability. Oxidation of TMDCs results in a reduction of on-state current in FET [3] and changes in work function [4]. While the long-term stability of TMDCs has been studied in different environments to slow down their degradation [5], oxidation mechanisms of ZrS2 remain less understood. We performed first principles-informed reactive molecular dynamics (RMD) simulations [6] to study atomistic oxidation processes in ZrS2.
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