Adsorption of heavy-element monolayers of Tl, Pb, and Bi at silicene: A DFT study

SURFACE SCIENCE

卷:697

Article

Szary, Maciej J.¹ 

[1] Poznan Univ Tech, Inst Phys, PL-61138 Poznan, Poland

关键词: 2D Materials;    silicene;    thallium;    lead;    bismuth;    spin splitting;   

DOI  :  10.1016/j.susc.2020.121604

来源: Elsevier

【 摘 要 】

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 x 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 root 3 x root 3 reconstruction. In contrast, Pb@silicene-1 x 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.

【 授权许可】

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