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在数据驱动下发现了高性能异质活体过渡金属二甲基基基滑动铁电器

Xian Wang¹, Peng Wang², Xiaoqing Liu³

¹School of Chemistry, Chemical Engineering and Biotechnology, Nanyang Technological University, Singapore 637371, Singapore.

ACS applied materials & interfaces

|January 18, 2025

概括

研究人员从870种过渡金属二甲基化物 (TMD) 异构结构中确定了16种新的滑动铁电 (FE) 材料. 这些材料为低功耗纳米设备提供了增强的性能,超过了当前的实验基准.

科学领域:

材料科学材料科学材料科学
凝聚物质物理学凝聚物质物理学
纳米技术纳米技术

背景情况:

高效的滑动铁电 (FE) 材料对于下一代低功耗纳米设备至关重要.
目前的研究主要集中在homobilayer 2D材料上,对像MoS₂/WS₂这样的异构体进行了有限的探索.

研究的目的:

选大量过渡金属二甲基化物 (TMD) 双层异构结构的滑动铁电性质.
开发一种描述符,用于识别具有FE行为的有前途的范德瓦尔斯异性生活者.
与现有的实验系统相比,发现具有更高性能的新材料.

主要方法:

使用高通量计算系统地研究870个TMD双层异构结构的滑动铁电行为.
一个新的描述符,艾伦电子负性差异 (Δχ_m) 的振幅,被开发来预测FE属性.
用HSE06方法计算带间隙,以评估材料的适用性.

主要成果:

确定了16个表现出层间滑动FE的半导体TMD异构体,所有这些都具有低切换障碍 (<21 meV/f.u. ) 的情况.
其中10个已识别的异构体的性能优于实验中的MoS₂/WS₂系统,显示出高达10倍的外平面极化 (OPP).
这些材料具有有利的带隙 (0.60-1.80 eV),适合FE应用.

结论:

该研究为设计基于TMD异构结构的新型滑动铁电材料提供了强大的框架.
极化切换受堆叠模式,电子负性,电荷转移和电子结构的影响.
这些发现为未来的实验研究和先进纳米设备的开发提供了理论基础.

关键词:

高通量计算的计算方法材料的电子阴性是物质的电子阴性.在平面外的偏振极化.滑动能量屏障的能量屏障.滑动钢铁电力滑动钢铁电力

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