中文摘要：

石墨烯的发现带来了一场二维材料研究的风暴。直到今天,在石墨烯之外,实验学家又成功地在金属衬底上合成出了硅烯、锗烯和硼墨烯等具有奇特物理化学性质的二维材料。然而,人们发现由于衬底与材料的相互作用,这些衬底上的二维材料不论是原子结构还是电子结构都与理论预测的悬浮状态的二维材料相距甚远。因此,我们使用第一性原理计算去探索衬底与二维材料之间的作用,并且进一步揭示了衬底调控下的二维材料的原子与电子结构。本文将介绍作者与合作者今年来用第一性原理计算方法研究金属衬底上的硅烯、锗烯和硼墨烯等新型单元素二维材料的结构和性质,并对其未来的发展做出展望。

英文摘要：

Graphene has brought a storm of discoveries of 2-dimentional（2D） materials with exotic physical properties. To date,some new elemental 2D materials with extraordinary physical properties and applications,such as silicene,germanene,and borophene,have been experimentally grown on metal substrates. However,both atomic and electronic structures of substrate supported 2D materials are drastically different from their freestanding counterparts,due to the substrate-material interactions. Therefore,first-principles calculation is employed to probe such kind of interaction,as well as the substrate induced properties of 2D materials. The goal of this reviewis to provide a concise reviewof the works from the authors and collaborators about the recent theoretical advances in properties of silicene,germanene,and borophene on metal substrates. We also give a prospect in this field.