Physica E: Low-dimensional Systems and Nanostructures ( IF 2.9 ) Pub Date : 2020-03-12 , DOI: 10.1016/j.physe.2020.114080 Shidan Chi , Tao Luan , Yan Liang , Yan Gao , Yuehai Zhang
We examined the structural characteristics and electronic properties of various transition metals (Pd, Pt, Ag, and Au) adsorption on the SnS2 monolayers and elucidated their possibility for utilization in next generation electronic devices. Our obtained results confirmed the strong interactions between the different noble metal adatoms and the hollow site of SnS2 monolayers. Our calculated binding energies suggested that the noble metal adsorbed SnS2 monolayers are energetically stable. The electronic properties analysis demonstrated that the electronic charges were drastically distributed over the adsorbed noble metal adatoms. Moreover, among all noble metal adatoms, embedded Pd atom has the strongest interaction with SnS2 monolayers because of its higher binding energy. In contrast, the weakest interaction corresponds to the embedding of Au adatom on the surface. Our calculated results propose new routes for the design and the development of highly talented noble metal embedded SnS2 based 2D materials.
中文翻译:
DFT研究在二维二硫化锡单层上吸附贵金属吸附原子(Pd,Pt,Ag,Au):纳米电子设备的潜力
我们研究了在SnS 2单层上吸附的各种过渡金属(Pd,Pt,Ag和Au)的结构特征和电子性能,并阐明了它们在下一代电子设备中的应用可能性。我们获得的结果证实了不同的贵金属吸附原子与SnS 2单层空心位点之间的强相互作用。我们计算的结合能表明,贵金属吸附的SnS 2单层在能量上是稳定的。电子性质分析表明,电荷急剧地分布在吸附的贵金属原子上。此外,在所有贵金属吸附原子中,嵌入的Pd原子与SnS 2的相互作用最强单层,因为它具有更高的结合能。相反,最弱的相互作用对应于金原子吸附原子在表面的嵌入。我们的计算结果为设计和开发才华横溢的贵金属嵌入SnS 2基2D材料提供了新的途径。