Wang Xian, Cui Yingqi, Zhang Li, Yang Mingli
Institute of Atomic and Molecular Physics, Key Laboratory of High Energy Density Physics of Ministry of Education, Sichuan University, Chengdu 610065, China.
School of Physics and Electronic Engineering, Zhengzhou Normal University, Zhengzhou 450044, China.
Nanoscale. 2022 Jan 27;14(4):1310-1317. doi: 10.1039/d1nr06808c.
While multilayer graphene (MLG) possesses excellent intralayer electron mobility, its interlayer electrical conductance exhibits great diversity that results in exotic phenomena and various applications in electronic devices. Driven by a vertical electric field, electron flow occurs across the layers, and its current is tunable by controlling the interlayer stacking and distance, disc size and field strength. The electron rearrangement induced by the external field is appropriately described by the polarizability that measures the electronic response against the applied field. Based on the field-induced electron density variations computed with a first-principles approach, a polarizability decomposition scheme is developed in this work to isolate the inter- and intra-layer contributions from the total polarizability of twisted trilayer graphene (TTG) quantum dots. The inter- and intra-layer counterparts reflect the charge transfer (CT) and field shielding effects among the layers, respectively. Shielded by the top and bottom layers, the middle layer is particularly effective in bridging, switching and promoting the interlayer electron flow. Large CT and shielding effects occur not only in the strongly coupled Bernal stacking, but also in the structures misorientating from the full-AAA stacking by a small twist angle. Moreover, both effects vary with the twist angle and disc size, indicating a controllable conductive/dielectric conversion in the vertical direction. In light of inter- and intralayer polarizability, our study addresses the precise modulation of interlayer conductance for TTG quantum dots, which is required in the microstructure design and performance manipulation of MLG-based electronic devices.
虽然多层石墨烯(MLG)具有优异的层内电子迁移率,但其层间电导率表现出极大的多样性,这导致了奇异现象以及在电子器件中的各种应用。在垂直电场的驱动下,电子流会跨层流动,并且其电流可通过控制层间堆叠和间距、圆盘尺寸以及场强来调节。由外部场引起的电子重排可以通过极化率来恰当地描述,极化率衡量了电子对施加场的响应。基于用第一性原理方法计算出的场致电子密度变化,本文开发了一种极化率分解方案,以从扭曲三层石墨烯(TTG)量子点的总极化率中分离出层间和层内的贡献。层间和层内的对应部分分别反映了层间的电荷转移(CT)和场屏蔽效应。中间层被顶层和底层屏蔽,在桥接、切换和促进层间电子流动方面特别有效。大的CT和屏蔽效应不仅出现在强耦合的伯纳尔堆叠中,也出现在与全AAA堆叠稍有扭曲角度的取向错误结构中。此外,这两种效应都随扭曲角度和圆盘尺寸而变化,表明在垂直方向上存在可控的导电/介电转换。鉴于层间和层内极化率,我们的研究解决了TTG量子点层间电导率的精确调制问题,这是基于MLG的电子器件微观结构设计和性能调控所必需的。