Potential variations around grain boundaries in impurity-doped BaSi2 epitaxial films evaluated by Kelvin probe force microscopy

Potential variations around the grain boundaries (GBs) in antimony (Sb)-doped n-type and boron (B)-doped p-type BaSi2 epitaxial films on Si(111) were evaluated by Kelvin probe force microscopy. Sb-doped n-BaSi2 films exhibited positively charged GBs with a downward band bending at the GBs. The average barrier height for holes was approximately 10 meV for an electron concentration n ≈ 1017 cm−3. This downward band bending changed to upward band bending when n was increased to n = 1.8 × 1018 cm−3. In the B-doped p-BaSi2 films, the upward band bending was observed for a hole concentration p ≈ 1018 cm−3. The average barrier height for electrons decreased from approximately 25 to 15 meV when p was increased from p = 2.7 × 1018 to p = 4.0 × 1018 cm−3. These results are explained under the assumption that the position of the Fermi level E f at GBs depends on the degree of occupancy of defect states at the GBs, while E f approached the bottom of the conduction band or the top of the valence band in the BaSi2 grain interiors with increasing impurity concentrations. In both cases, such small barrier heights may not deteriorate the carrier transport properties. The electronic structures of impurity-doped BaSi2 are also discussed using first-principles pseudopotential method to discuss the insertion sites of impurity atoms and clarify the reason for the observed n-type conduction in the Sb-doped BaSi2 and p-type conduction in the B-doped BaSi2