2D material van der Waals (vdW) Heterostructures for the Next Generation of Energy Efficient Devices

在该项目中完成的这项研究将集中在层状2D材料的vdW堆叠上，这些材料具有使其适合电子和光学应用的物理特性。一个目标将是调查VDW堆叠的二维材料，表现出铁磁性的单层水平。以这种方式使用2D材料的可能性正在被寻求作为一种解决方案，以创建比目前可能的更小的电子设备，具有更大量的信息存储，因为电子自旋的增强可以用于存储数据。该项目的另一个方面将专注于分层的2D材料，这些材料具有高导热性，但可以作为电绝缘体，作为石墨烯的替代品，石墨烯是一种优秀的导热体，但没有电子带隙。这些材料在未来的电子和光电子器件的设计中可能是重要的。计算电子结构方法将构成本研究的基础，并用于模拟这些材料的分层，以研究理论化学和物理性质。特别是，分子动力学和电子-声子相互作用的理解将被用来模拟层状堆叠的热导率，密度泛函理论技术将被用来执行非共线磁性计算的铁磁化合物。该项目将与曼彻斯特大学的Novoselov教授小组合作，利用国家石墨烯研究所的实验室进行该项目的实验部分。

This research done in this project will be centred on the vdW stacking of layered 2D materials which possess physical properties that make them desirable for electronic and optical applications. One objective will be to investigate vdW stacked 2D materials that exhibit ferromagnetism to a single layer level. The possibility of using 2D materials in this way is being sought as a solution to create much smaller electronic devices than is currently possible with a greater amount of information storage, as the alignement of the electronic spin can be used to store data. Another aspect of the project will be focusing on layering 2D materials which show high thermal conductivity but can act as an electrical insulator, an alternative to graphene which is an excellent thermal conductor but has the downfall of having no electronic band gap. These materials could be could be important in the design of electronic and optoelectronic devices of the future.Computational electronic structure methods will form the basis of this research and be used to simulate the layering of such materials in order to study the theoretical chemical and physical properties. In particular, molecular dynamics and the understanding of electron-phonon interactions will be used to model the thermal conductivity in layered stacks, and density functional theory techniques will be used to perform non collinear magnetism calculations in the ferromagnetic compounds. The proposed layered heterostructures will then be synthesised and characterised experimentally, to examine and understand their properties further.The project is in collaboration with Prof. Novoselov's group at the University of Manchester, where the experimental parts of the project are to be carried out, utilising the laboratories in the National Graphene Institute.