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Quantum-well states for uniform Ag layers on the Ga-induced Si(111)–(3×3)R30 surface
Surface Science ( IF 1.9 ) Pub Date : 2020-11-01 , DOI: 10.1016/j.susc.2020.121684
C. Tayran , M. Çakmak , G.P. Srivastava

Abstract The atomic and electronic structures are calculated for atomically uniform Ag layers on the Ga–induced Si(111)–( 3 × 3 )R30° surface by using the Density Functional Theory. It is found that when the amount of Ag atoms increases on the 1/3 monolayer Ga–induced Si(111)–( 3 × 3 )R30° surface, the equilibrium T4 adsorption site of Ga atom changes to the T1 site. We have determined a single covalent bond between Ga and Si atoms but there is some charge accumulation on the Ga–Ag layer, turning the surface to metallic nature. For 10 Ag monolayers, we have determined evolution of several quantum-well states within the energy range of 1 eV below the Fermi level. The energy separation between the quantum well states increases as their numbers develop below the Fermi level. The Ag film quantum-well states show in-plane parabolic dispersion, with splittings arising due to Umklapp features related to the Si(111)–(1×1) surface Brillouin zone. We have also identified Shockley type surface states, which show small Rashba-type spin-orbit splitting.

中文翻译:

Ga诱导的Si(111)-(3×3)R30表面上均匀Ag层的量子阱态

摘要 利用密度泛函理论计算了 Ga 诱导的 Si(111)–( 3 × 3 )R30° 表面上原子均匀的 Ag 层的原子和电子结构。发现当在 1/3 单层 Ga 诱导的 Si(111)-( 3 × 3 )R30° 表面上 Ag 原子的数量增加时,Ga 原子的平衡 T4 吸附位点变为 T1 位点。我们已经确定了 Ga 和 Si 原子之间的单个共价键,但是 Ga-Ag 层上有一些电荷积累,使表面变成金属性质。对于 10 Ag 单层,我们已经确定了在低于费米能级 1 eV 的能量范围内的几个量子阱态的演化。量子阱态之间的能量分离随着它们的数量发展到费米能级以下而增加。银膜量子阱态显示面内抛物线色散,由于与 Si(111)-(1×1) 表面布里渊区相关的 Umklapp 特征引起的分裂。我们还确定了肖克利型表面态,显示出小的 Rashba 型自旋轨道分裂。
更新日期:2020-11-01
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