Abstract This report investigates the adsorption of monolayers of X (Tl, Pb, Bi) at silicene and the dynamical stability of the system. Based on the density functional theory calculations it is shown that, X atoms bond strongly with the substrate giving rise to new X–Si hybrid states, which results in preferred surface configurations of X@silicene. Born-Oppenheimer quantum dynamics of the favorable structures were carried out at set temperature of 200 and 500 K for X@silicene supported on MoS2. The simulations predict that, the 1 × 1 phases of Tl, and Bi are dynamical stable at 200 K, while at 500 K the adsorbed atoms group in 3- or 4-atom patterns suggesting a possible 3 × 3 reconstruction. In contrast, Pb@silicene–1 × 1 is still predicted stable at 500 K. All structures exhibit a giant spin splitting (GSS) present in the metallic bands, which shows that, a heavy-element adsorption can be an effective method for giving rise to GSS at surfaces of 2D materials with no intrinsic spin splitting.

中文翻译：

---

硅烯上 Tl、Pb 和 Bi 重元素单层的吸附：DFT 研究

摘要 本报告研究了单层 X（Tl、Pb、Bi）在硅烯上的吸附和系统的动力学稳定性。基于密度泛函理论的计算表明，X 原子与衬底牢固结合，产生新的 X-Si 杂化态，从而形成 X@silicene 的优选表面构型。对于负载在 MoS2 上的 X@silicene，在 200 和 500 K 的设定温度下进行了有利结构的 Born-Oppenheimer 量子动力学。模拟预测，Tl 和 Bi 的 1 × 1 相在 200 K 下是动力学稳定的，而在 500 K 下，吸附原子组为 3 或 4 原子模式，表明可能进行 3 × 3 重建。相比之下，Pb@silicene–1 × 1 在 500 K 时仍被预测为稳定。