The valence band structures of a 35-nm-thick BaSi2 epitaxial film on Si(111) have been explored at room temperature by hard x-ray photoelectron spectroscopy (HAXPES). The experimentally obtained photoelectron spectrum is well reproduced by first-principles calculations based on the pseudopotential method. The top of the valence band consists mainly of Si 3s and 3p states in BaSi2, suggesting that the effective mass of holes is small in BaSi2. This is favorable from the viewpoint of solar cell applications. The observed spectrum shifted slightly to the lower energy side due to n-type conductivity of BaSi2. The valence band top was observed at about 0.8 eV below the Fermi level in the HAXPES spectrum.
Potential variations around the grain boundaries (GBs) on the surface in undoped n-BaSi2 epitaxial films on Si(111) and Si(001) were analyzed using Kelvin prove force microcopy. The potentials were higher at GBs than those in the BaSi2 grains on Si(111). The average barrier height was approximately 30 meV at the GBs, indicating that the enhanced potentials repulse photogenerated holes so that the charge carrier recombination can be effectively reduced. In contrast, the potentials were smaller at GBs in the BaSi2 on Si(001), and the average barrier heights were approximately 30 and 50 meV along Si[1–10] and [110], respectively.
We have successfully grown a-axis-oriented p-type BaSi2 films on Si(111) by in situ boron (B) doping using molecular beam epitaxy (MBE). The hole concentration in B-doped BaSi2 was controlled in the range between 1017 and 1019 cm−3 at room temperature by changing the temperature of the B Knudsen cell crucible. The acceptor level was estimated to be approximately 23 meV.