论文标题
通过分子吸附来调整晶曲线单层的电子和光学特性
Tuning electronic and optical properties of bismuth monolayers by molecular adsorption
论文作者
论文摘要
我们对使用第一原则计算的小配体功能化的二苯烷的电子和介电性能进行了第一原理计算。我们表明，通过计算Z $ _2 $拓扑不变性，所有功能化结构都具有拓扑绝缘（TI）行为。此外，所有群体的吸附诱导了最初原始的雄性丁烯结构的准平面结构。最后，我们表明介电性能显示出大型各向异性，具有两个主要的平面吸收峰。
We perform first-principles calculations of electronic and dielectric properties of bismuthene functionalized with small ligands using first-principle calculations. We show that all functionalized structures have topological insulating (TI) behavior with a sizeable gap by calculating the Z$_2$ topological invariant. Furthermore the adsorption of all groups induce a quasi-planar structure to the initially pristine bismuthene structure. Finally we show that the dielectric properties show a large anisotropy with two main in plane absorption peaks.
