论文标题
从头开始对电子设备的唯一物理计算
Ab Initio Physics Calculations for Borophene for Electronic Devices
论文作者
论文摘要
现在，希望拥有开关功能（例如晶体管），超越传统的2D材料。在这里，我们建议使用硼苯，因为正如我们将在这封信中显示的那样，在可预见的将来，可以获得具有显而易见的带有带隙的电子带的区域，这些区域具有具有显而易见的带隙。在这里，对于唯一的唯一同素异形，发现使用多种类型的混合功能的量子计算，发现具有E（k）vs k vs k vs vs vs vs vs vs vs vs k vs vs vs vs vs vs的电子带结构图的密度。此程序应可以更好地了解如何获得可接受的材料。
Moving beyond traditional 2D materials is now desirable to have switching capabilities (e.g., transistors). Here we propose using borophene because, as we will show in this letter, obtaining regions of the electronic bandstructure which act as valence and conduction bands, with an apparent bandgap, may be obtainable in the foreseeable future. Here for particular allotropes of borophene, density of states (DOS) and electronic bandstructure diagrams with E(k) vs k are found with much improved accuracy by ab initio quantum calculations using hybrid functionals of several types. This procedure should allow much better insight into how to obtain acceptable materials.
