Straintronics of imperfect quasi-two-dimensional materials: coplanar vs lamellar heterostructures

在过去的几年里，越来越多的二维（2D）材料（除了石墨烯）的发现导致了一个新的实验和理论研究方向的出现，其目标是利用这些2D系统迷人的电子，结构和输运特性。获得对这些属性的控制显然是在纳米电子学，热学或自旋电子学应用中使用2D材料的先决条件。特别是，纳米电子应用需要了解各种长度尺度上的电荷传输特性，以及电传输如何受到各种外部（电场，磁场，光场等）的影响。或内在的（局部和扩展缺陷、表面功能化等）变量在目前的建议，我们联合收割机的深度专业知识的两个参与的研究小组在纳米级系统中的电荷传输建模，以解决问题的应变和缺陷工程选择共面和层状异质结构。为了在拟议的资助期内保持明确的重点，我们将把自己限制在石墨烯和磷烯异质结构上，尽管显然其他可能性可能会感兴趣。我们将联合收割机的原子量子输运方法（TU Dresden，德国）在几纳米尺度上使用实空间Kubo方法（乌克兰国家科学院）在几百纳米尺度上，以阐明各种类型的缺陷（主要是空位，杂质，和晶界），（均匀和非均匀）施加的应变可用于调节石墨烯/磷烯异质结构中的电荷传输。两个小组之间的主要联系将包括：㈠乌克兰伙伴将在德国伙伴进行的原子计算的基础上使用的有效模型的广泛参数化，（ii）确定层内和层间可能的亚稳态缺陷配置（由德方）进行后续计算（乌克兰方面）它们对电子扩散率和电子导电性的影响，和（iii）具有独特原子构型和可成形的纳米异质结构的计算机辅助设计（可拉伸和柔性）结构，具有在纳米电子学、磁电子学、传感器学我们期望，在该项目中获得的结果不仅从知识获取的角度对合作伙伴具有重要意义，而且能够在2D材料和异质结构的应变电子学领域引发适当的实验研究，电子结构和电子性质。V. Kurdyumov国家航空航天局金属物理研究所和基辅塔拉斯舍甫琴科国立大学固体物理材料科学研究实验室。

Over the past few years, the discovery of an increasingly large number of two-dimensional (2D) materials (besides graphene) has led to the emergence of a new experimental and theoretical research direction, whose goal is the exploitation of the fascinating electronic, structural, and transport properties of these 2D systems. Gaining control over those properties is clearly a pre-condition for the use of 2D materials in nanoelectronics, thermal or spintronics applications. In particular, nanoelectronic applications require the understanding of charge transport properties over various length scales as well as how electrical transport can be influenced by various extrinsic (electric, magnetic, light fields, etc.) or intrinsic (local and extended defects, surface functionalization, etc.) variables. In the current proposal, we combine the deep expertise of the two involved research groups in the modelling of charge transport in nanoscale systems to address the problem of strain and defect engineering in selected co-planar and lamellar heterostructures. For the sake of keeping a clear focus over the proposed funding period, we will limit ourselves to graphene and phosphorene heterostructures, although clearly other possibilities may be of interest. We combine atomistic quantum-transport approaches (TU Dresden, Germany) at the few-nanometers scale with real-space Kubo approaches (National Academy of Science, Ukraine) at a few hundreds of nanometers scale to elucidate the problem of how various types of defects (mostly vacancies, impurities, and grain boundaries) and (both homogeneously and inhomogeneously) applied strains can be used to tune charge transport in graphene/phosphorene heterostructures. The main links between both groups will consist in (i) the extensive parametrization of effective models to be used by the Ukrainian partner on the basis of the atomistic calculations to be performed by the German partner, (ii) the determination of possible meta-stable defect configurations within and in between the layers (by the German side) for subsequent calculations (by the Ukrainian side) of their effect on the electron diffusivity and electronic conductivity, and (iii) computer-aided design of nanoscale heterostructures with unique atomic configurations and shapeable (stretchable and flexible) structures with a potential for applications in nanoelectronics, magnetoelectronics, sensorics, etc. We expect that the results obtained within this project will not only have significance from the point of view of knowledge gain for both partners, but also be able to trigger appropriate experimental investigations in the field of straintronics of 2D materials and heterostructures in both the Department of Electronic Structure and Electronic Properties at the G. V. Kurdyumov Institute for Metal Physics of the N.A.S. of Ukraine and the Research Laboratory of Physical Materials Science of a Solid at the Taras Shevchenko National University of Kyiv.