Sub-nano Layers of Li, Be, and Al on the Si(100) Surface: Electronic Structure and Silicide Formation  

作　　者：Victor Zavodinsky Oga Gorkusha 

机构地区：[1]Khabarovsk Department of the Institute of Applied Mathematics,Far East Branch of the Russian Academy of Sciences,Khabarovsk,690022,Russia

出　　处：《Semiconductor Science and Information Devices》2023年第1期11-17,共7页半导体科学与信息器件（英文）

摘　　要：Within the framework of the density functional theory and the pseudopotential method,the electronic structure calculations of the“metal-Si(100)”systems with Li,Be and Al as metal coverings of one to four monolayers(ML)thickness,were carried out.Calculations showed that band gaps of 1.02 eV,0.98 eV and 0.5 eV,respectively,appear in the densities of electronic states when the thickness of Li,Be and Al coverings is one ML.These gaps disappear with increasing thickness of the metal layers:first in the Li-Si system(for two ML),then in the Al-Si system(for three ML)and then in the Be-Si system(for four ML).This behavior of the band gap can be explained by the passivation of the substrate surface states and the peculiarities of the electronic structure of the adsorbed metals.In common the results can be interpreted as describing the possibility of the formation of a two-dimensional silicide with semiconducting properties in Li-Si(100),Be-Si(100)and Al-Si(100)systems.

关 键 词：Kohn-Sham method PSEUDOPOTENTIALS Si(100)surface Sub-nano metal layers Density of states Two-dimensional silicides Semiconducting properties 

分 类 号：TG1[金属学及工艺—金属学]