Analytic bond order potential for indium gallium zinc oxide

Lee, Yun Ho; Park, Sang Hyoung; Kong, Byoung Don

doi:10.1039/d3tc00753g

Cited by 1 publication

(5 citation statements)

References 61 publications

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“…While the a-IGZO structure does not exhibit long-range order, it does exhibit short-range order, so the microscopic structure of a-IGZO was investigated using the RDF, as shown in Figure b. The peak locations and distributions in the RDF are consistent with previous studies, and the results obtained in this study are smoother due to the longer sampling time. ,, This indicates that the a-IGZO structure was well-sampled and accurately characterized. Furthermore, to gain insight into the microstructure of a-IGZO, the coordination of each metal atom with oxygen atoms was investigated.…”

Section: Resultssupporting

confidence: 84%

“…The peak locations and distributions in the RDF are consistent with previous studies, and the results obtained in this study are smoother due to the longer sampling time. 22,25,32 This indicates that the a-IGZO structure was well-sampled and accurately characterized. Furthermore, to gain insight into the microstructure of a-IGZO, the coordination of each metal atom with oxygen atoms was investigated.…”

Section: Resultsmentioning

confidence: 84%

“…26 The amorphous structure of IGZO was constructed by an efficient method, which resembles geometries optimized by ab initio simulation. 27 The interatomic potentials in a-IGZO were described using the ABOP for IGZO developed by Lee et al 25 The compositional ratio of indium, gallium, zinc, and oxygen atoms was 1:1:1:4, which meets the stoichiometry, and the total number of atoms was 5375. The box size of the system was approximately 4 nm, ensuring a density of 5.8 g/cm 3 , which is slightly lower than c-IGZO.…”

Section: Computational Detailsmentioning

confidence: 99%

“…However, until recently, there was no suitable force field available to accurately describe the atomic interactions in this material. In a breakthrough study, Lee et al developed an analytic bond order potential (ABOP) for a-IGZO, which has a simple analytic form and can reproduce the amorphous structure and the interactions among the four different atoms in the material with good accuracy . MD simulations offer another advantage in capturing the dynamic nature of materials through time series sampling.…”

Section: Introductionmentioning

confidence: 99%

“…In a breakthrough study, Lee et al developed an analytic bond order potential (ABOP) for a-IGZO, which has a simple analytic form and can reproduce the amorphous structure and the interactions among the four different atoms in the material with good accuracy. 25 MD simulations offer another advantage in capturing the dynamic nature of materials through time series sampling. In a-IGZO, the movement of the O atoms is directly tied to the reaction with Vo, which results in their distribution.…”

Section: Introductionmentioning

confidence: 99%

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Microscopic Structure and Dynamic Study in Amorphous InGaZnO Focusing on Oxygen-Centered Complex

Lee,

Hong

et al. 2024

J. Phys. Chem. C

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Amorphous InGaZnO (a-IGZO) has been widely studied for its excellent electrical properties and stable amorphous structure, making it suitable for various electrical devices. Using molecular dynamics simulations, we investigated its subnanoscale structure and dynamics, especially focusing on O atoms and its local environment. A previously developed force field was used for all-atomic simulations, allowing us to study various oxygen-centered complexes (OCCs). We analyzed the coordination structures using radial distribution functions and nearest neighbor analysis to identify the characteristics of each metal element when it was coordinated with the O atoms. The OCCs were categorized, and their populations and compositions were investigated. The lifetimes of the OCCs were calculated as a function of temperature, providing insights into their stability. The conditional probabilities of the OCC transitions were calculated, identifying two distinct groups based on the presence or absence of another O atom. Differences in the dynamics of the O atoms within these groups were observed, where O atoms with another O atom in complexes exhibit faster speeds and larger mean squared displacements. These findings contribute to a deeper understanding of a-IGZO's fundamental properties and potential applications in electronic devices such as DRAM and displays.

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Section: Resultssupporting

confidence: 84%

Section: Resultsmentioning

confidence: 84%