Structural modeling of the possible growth of oriented textured single-crystal diamond film on a silicon (111) surface

A model based on semi-empirical molecular orbital calculations and molecular mechanics is proposed for oriented textured diamond film growth on the Si(111) surface. The diamond 〈111〉 axis in our model is parallel to the silicon substrate 〈111〉 while the diamond 〈110〉 is rotated 10.89° around the 〈111〉 axis referenced to the 〈110〉 of the silicon substrate. The atomic density of the grown diamond in one dimension perpendicular to the 〈111〉 has a ratio 1.003:1 to that of a natural crystal, and thus is much better than the 1:1.015 of the heteroepitaxial diamond on the silicon (001) surface. We conjecture that this improvement in lattice match is important to achieve single-crystal growth. A model for heteroepitaxial growth with a diamond 〈111〉//Si〈111〉 and diamond 〈110〉//Si〈110〉 relationship is also studied but is found to have poorer bonding to the substrate and has a larger residual mismatch of 1:1.015. © 1996 American Institute of Physics.