Abstract

First-principles calculation is employed to investigate atomic and electronic properties of the adsorption of Ge atoms on 4H-SiC (0001) Si-face. Based on the density functional theory, the adsorption energy, geometric optimization, charge populations and density of states(DOS) are calculated. It can be deduced from the adsorption energy that the top position is the most stable adsorption position. The adsorption energy is closely linked to the bond length, the larger the adsorption energy, the shorter the bond length. The surficial Si atoms lose electrons, while the adsorbed Ge atoms get electrons, and thus the electrons transferred from the surficial Si atoms to the adsorbed Ge atoms, which confirms the formation of Ge-Si chemical bonds.

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