Molecular dynamics simulations on ferroelectricity of AlN thin films

IF 3.5 3区材料科学 Q1 MATERIALS SCIENCE, CERAMICS

Journal of the American Ceramic Society Pub Date : 2024-08-18 DOI:10.1111/jace.20063

Binghui Deng, Jian Shi, Yunfeng Shi

引用次数: 0

Abstract

The recent realization of ferroelectricity in scandium- and boron-substituted AlN thin films has spurred tremendous research interests. Here we established a molecular dynamics simulation framework to model the ferroelectricity of AlN thin films. Through reparameterization of Vashishta potential for AlN, the coercive field strength and the AlN polarization were found to be close to experimental values. Furthermore, we examined the effects of film thickness, temperature, in-plane strain on polarization-electric field hysteresis loop, and the thickness-dependent Curie temperature. Lastly, we incorporated electrodes towards atomic-level modeling of ferroelectric device, by considering the induced charge at the interface between electrodes and ferroelectric film. We found that low dielectric contrast significantly lowers the coercive field for switching AlN.

查看原文本刊更多论文

氮化铝薄膜铁电性的分子动力学模拟

最近，钪和硼取代氮化铝薄膜实现了铁电性，这激发了巨大的研究兴趣。在此，我们建立了一个分子动力学模拟框架来模拟氮化铝薄膜的铁电性。通过对 AlN 的 Vashishta 电位进行重新参数化，发现其矫顽力场强和 AlN 极化均接近实验值。此外，我们还研究了薄膜厚度、温度、面内应变对极化-电场滞后环的影响，以及随厚度变化的居里温度。最后，通过考虑电极和铁电薄膜界面上的感应电荷，我们将电极纳入了铁电器件的原子级建模。我们发现，低介电对比度会显著降低开关 AlN 的矫顽力场。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

求助全文

约1分钟内获得全文求助全文

来源期刊

Journal of the American Ceramic Society 工程技术-材料科学：硅酸盐

CiteScore

7.50

自引率

7.70%

发文量

590

审稿时长

2.1 months

期刊介绍： The Journal of the American Ceramic Society contains records of original research that provide insight into or describe the science of ceramic and glass materials and composites based on ceramics and glasses. These papers include reports on discovery, characterization, and analysis of new inorganic, non-metallic materials; synthesis methods; phase relationships; processing approaches; microstructure-property relationships; and functionalities. Of great interest are works that support understanding founded on fundamental principles using experimental, theoretical, or computational methods or combinations of those approaches. All the published papers must be of enduring value and relevant to the science of ceramics and glasses or composites based on those materials. Papers on fundamental ceramic and glass science are welcome including those in the following areas: Enabling materials for grand challenges[...] Materials design, selection, synthesis and processing methods[...] Characterization of compositions, structures, defects, and properties along with new methods [...] Mechanisms, Theory, Modeling, and Simulation[...] JACerS accepts submissions of full-length Articles reporting original research, in-depth Feature Articles, Reviews of the state-of-the-art with compelling analysis, and Rapid Communications which are short papers with sufficient novelty or impact to justify swift publication.