Ta/h-BN/Ta 原子晶体管高低电阻状态的第一原理预测

Nanomaterials Pub Date : 2024-03-30 DOI:10.3390/nano14070612
Lan He, Shuai Lang, Wei Zhang, Shun Song, Juan Lyu, Jian-Po Gong
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摘要

二维(2D)材料因其在下一代电子器件中的潜在用途而备受关注,尤其是在非易失性存储器和神经形态计算领域。这是因为它们具有简单的金属-绝缘体-金属(MIM)夹层结构、出色的开关性能、高密度能力和低功耗。在这项工作中,我们利用全面的材料模拟和器件建模,通过使用带有 Ta 电极的 MIM 配置,研究了最薄的单层六方氮化硼(h-BN)晶闸管。我们的第一原理计算预测了该器件的高阻态(HRS)和低阻态(LRS)。我们观察到,Ta 电极与带有硼空位(VB)的单层 h-BN 之间存在范德华(vdW)间隙,这有助于产生 HRS。金属电极接触和单个 VB 缺陷(TaB)上的 Ta 原子吸附相结合,可以改变电极和介电层之间的界面势垒,并在单层 h-BN 的带隙内产生带隙态。这些带隙态能缩短电子从左电极向右电极传输的有效隧道路径,从而提高 LRS 的电流传输系数。单层 h-BN 原子晶体管中的这种阻性开关机制可作为器件设计和优化的理论参考,使其有望发展成具有超高集成密度和超低功耗的原子晶体管技术。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
First-Principles Prediction of High and Low Resistance States in Ta/h-BN/Ta Atomristor
Two-dimensional (2D) materials have received significant attention for their potential use in next-generation electronics, particularly in nonvolatile memory and neuromorphic computing. This is due to their simple metal–insulator–metal (MIM) sandwiched structure, excellent switching performance, high-density capability, and low power consumption. In this work, using comprehensive material simulations and device modeling, the thinnest monolayer hexagonal boron nitride (h-BN) atomristor is studied by using a MIM configuration with Ta electrodes. Our first-principles calculations predicted both a high resistance state (HRS) and a low resistance state (LRS) in this device. We observed that the presence of van der Waals (vdW) gaps between the Ta electrodes and monolayer h-BN with a boron vacancy (VB) contributes to the HRS. The combination of metal electrode contact and the adsorption of Ta atoms onto a single VB defect (TaB) can alter the interface barrier between the electrode and dielectric layer, as well as create band gap states within the band gap of monolayer h-BN. These band gap states can shorten the effective tunneling path for electron transport from the left electrode to the right electrode, resulting in an increase in the current transmission coefficient of the LRS. This resistive switching mechanism in monolayer h-BN atomristors can serve as a theoretical reference for device design and optimization, making them promising for the development of atomristor technology with ultra-high integration density and ultra-low power consumption.
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