The periodic MINDO molecular orbital method as a surface analytical technique

Abstract

In previous work we have shown that the periodic LUC-MINDO molecular orbital method with optimized parameters is able to yield a good description of the bulk electronic and elastic properties of the homopolar covalent solids, diamond and silicon. In this paper we consider the extension of this semi-empirical technique to the study of semiconductor surfaces. This surfacemodified, self-consistent molecular orbital method is shown to be a rapidly convergent, computationally viable surface analytical technique which is capable of treating thick slabs and far more complex systems than the corresponding first-principles techniques. When applied to the Si(100)-2 × 1 surface it is shown to correctly predict both the reconstruction (dimerization) of the surface, and the fact that the surface electronic structure is semiconducting. The paper concludes with a brief outline of some proposed applications for this promising technique.