This work presents both the parametrization procedure of a self-consistent charge density functional based tight-binding scheme (SCC-DFTB) for hafnium oxide and the structural as well as the electronic results of the simulations of amorphous hafnium oxide $a\text{-HfO}{}_{2}$ using the data resulting during the parametrization. While aiming at describing amorphous hafnium oxide, the created parameters could be successfully compared to ab initio DFT data for hafnium and hafnium oxide crystalline structures. Furthermore the atomic structure and electronic properties obtained in the DFTB simulations of $a\text{-HfO}{}_{2}$ compare well to other theoretical studies using classical many-body as well as quantum-mechanical approaches.

Density functional based tight-binding parametrization of hafnium oxide: Simulations of amorphous structures

With the growing application of high-k dielectrics, the interface between HfO2 and Al2O3 play a crucial role in CTM devices. To clearly understand the interaction of the HfO-AlO interface at the atomic and electronic scale, the bonding feature, electronic properties and charge localized character of c- HfO2 (0 0 1)/α-Al2O3 (1 -1 0 2) interface has been investigated by first principle calculations. The c- HfO2 (0 0 1)/α-Al2O3 (1 -1 0 2) interface has adhesive energy about -1.754 J/m2, suggesting that this interface can exist stably. Through analysis of Bader charge and charge density difference, the intrinsic interfacial gap states are mainly originated from the OII and OIII types oxygen atoms at the interface, and only OIII type oxygen atoms can localized electrons effectively and are provided with good reliability during P/E cycles, which theoretically validate the experimental results that HfO2/Al2O3 multi-layered charge trapping layer can generate more effective traps in memory device. Furthermore, the...

/pdf/research-on-c-hfo2-0-0-1-a-al2o3-1-1-0-2-interface-in-ctm-4glc8mp7t4.pdf

Research on c-HfO2 (0 0 1)/α-Al2O3 (1 -1 0 2) interface in CTM devices based on first principle theory

Plasma process-induced damage (PID) to SiN dielectric films was investigated by using an impedance (admittance)-based technique. Multi-layered equivalent circuits were introduced to assign the spatial and energy distribution of defects created in the SiN/Si system. We propose to use admittance as the principal parameter for damaged SiN/Si systems after Ar and He plasma exposures. The change in the border trap density was determined from the admittance in accumulation, whereas the interface state density and energy profile that was created was determined from the admittance in depletion. Plasma source-dependent damage-creation mechanisms are discussed. It was found that the extracted border trap density in the He plasma-damaged sample was larger than that in the Ar plasma-damaged sample under the same ion dosage. The proposed characterization scheme is useful for assessing PID to dielectric/Si systems.

Quantitative evaluation of plasma-damaged SiN/Si structures using bias-dependent admittance analysis

The effect of interfacial fluorination on the structure, electronic properties, and performance of the HfO2/Al2O3 interface in charge-trapping memory (CTM) devices is investigated using the first-principles calculation. The impact of the interface states on the characteristics of traps in the HfO2 trapping layer at the HfO2/Al2O3 interface is studied first, and the results indicate that the interfacial states lead to performance degradation with respect to both reliability and the memory window of CTM devices during program/erase cycles. In the study of F passivation, F substitutions (FO) and F interstitials (Fi) tend to improve the thermal stability of the interface for higher interfacial F contents. Further, the FO-passivated interface is energetically more stable than the Fi-passivated interface. In addition, the FO-passivated interface can reduce the interface states that are partially (or completely) caused by breaking covalent interfacial bonds. Furthermore, a substantially improved HfO2/Al2O3 interface, with effective interfacial passivation in CTM devices, is obtained. Therefore, this study helps explain the intrinsic principle of interface passivation and opens new ways for performance improvement of the HfO2/Al2O3 interface in CTM devices.The effect of interfacial fluorination on the structure, electronic properties, and performance of the HfO2/Al2O3 interface in charge-trapping memory (CTM) devices is investigated using the first-principles calculation. The impact of the interface states on the characteristics of traps in the HfO2 trapping layer at the HfO2/Al2O3 interface is studied first, and the results indicate that the interfacial states lead to performance degradation with respect to both reliability and the memory window of CTM devices during program/erase cycles. In the study of F passivation, F substitutions (FO) and F interstitials (Fi) tend to improve the thermal stability of the interface for higher interfacial F contents. Further, the FO-passivated interface is energetically more stable than the Fi-passivated interface. In addition, the FO-passivated interface can reduce the interface states that are partially (or completely) caused by breaking covalent interfacial bonds. Furthermore, a substantially improved HfO2/Al2O3 inter...

A first-principles study of interfacial fluorination at the HfO2/Al2O3 interface in charge trapping memory devices

Ab initio calculation of the evolution of [SiN4- nOn] tetrahedron during β-Si3N4(0001) surface oxidation

Using hybrid density functional calculations, this paper systematically investigated the common defects in m-HfO2 and β-Si3N4 trapping layer, respectively, on the performance of charge trapping memory (CTM) devices. Defects may act as charge traps or fixed charges, however, only traps can be used to store charges. Thus, firstly, the paper distinguished traps or fixed charges of defects in trapping layer through the band alignment method. Then we can restrain the formation of defects that act as fixed charges in manufacturing CTM devices, which is very meaningful in improving the performance of CTM. Secondly, it studied the storage performance of traps in m-HfO2 and β-Si3N4 by analyzing the formation energy, the atomistic structural change during program/erase (P/E) cycles, and localization energy. The simulation results found that only some defects can be charge traps in m-HfO2 and β-Si3N4, and the charge transition of these traps only appeared between certain charged states. In addition, these traps show reversible structural change during P/E cycles and different localizing abilities for holes and electrons. Therefore, this study would provide some theoretical guidance for improving the performance of CTM.

Impact of native defects and impurities in m−HfO2 and β−Si3N4 on charge trapping memory devices: A first principle hybrid functional study

Handle everyday research tasks with reliable, citation-backed results

Your personal Research Agent to handle research tasks with citation-backed results

Popular Tasks used by Researchers

How can I help with your research?

Meet SciSpace

Get more enhanced response by uploading the PDFs you want me to reference.

No relevant PDFs in your library

SciSpace is the AI research assistant for academics. Run systematic literature reviews on 280M+ papers, and write papers with cited sources. Trusted by 1M+ students, PhDs & researchers.

SciSpace | AI for Research

Analyze PDFs

Code & Manuscripts

Funding & Grants

Literature & Patents

Medical & Clinical Data

Systematic Review

Visualize & Present

Web & Data

Build a Google Scholar-like website for your research.

Build a website

Create charts and images for your research

Create a Chart

Write a paper for submission to a journal

Draft a manuscript

Patent Search

Design eye-catching scientific posters in minutes.

Scientific Poster Generation

Systematic Literature Review

One task is running at the moment. Your messages will be shown right after.

Drag and drop or click here to browse

Loved by <highlight>1 million+</highlight> researchers

Extract a list of specific topics and their sources from unstructured text

Topics

Compare and analyze relevant papers that matches with your search

Papers

Get insights from PDFs and bookmarked papers from your library

My library

Recent searches

Try searching for:

Catch AI-generated content in scholarly and non-scholarly content

{ai} Detector

Ai Writer

Get PDF Summaries, highlighted text explanations 

Chat with PDF

Effortlessly create in-text citations and bibliographies in APA and 2,500 other formats

Citation generator

Get explanations, summaries, and answers on academic papers

Ease up your research workflow with {scispace}'s cohort of exciting AI tools

Elevate your academic writing skills and convey your ideas the way you want

Paraphraser

Explore our range of reading and writing tools

Your file is being prepared and should be ready in a few minutes. If it's a large file, it might take a bit longer. You can close this window, and we'll email you the file when it's done.

You have reached a maximum limit of <strong>{limit}</strong> columns in the table. Remove at least <strong>1</strong> column to add or create another one.

Bo Jin

Author Tools

Chat about Author

Papers

Impact of native defects and impurities in m−HfO2 and β−Si3N4 on charge trapping memory devices: A first principle hybrid functional study