Collect. Czech. Chem. Commun. 1984, 49, 666-672

Calculation of bulk and surface electronic properties of diamond-like semiconductors

G. V. Gadiyaka, A.A. Karpushinb, Yu. N. Morokova and Mojmír Tomášekc

a Institute of Theoretical and Applied Mechanics, Siberian Section, Academy of Sciences of USSR, 630090 Novosibirsk 90
b Research Department, Novosibirsk State University, 630090 Novosibirsk 90
c J. Heyrovský Institute of Physical Chemistry and Electrochemistry, Czechoslovak Academy of Sciences, 121 38 Prague 2, ČSSR


Local density of states (LDS) calculations have been performed by the recursion method for a model diamond-like semiconductor. LDS have been obtained for the following situations: the bulk, the vacancy and bivacancy in the bulk, the ideal (100) and (111) surfaces and the steps on these surfaces. Numerical results have been compared with experimental data for silicon. The calculated LDS show a one to one correspondence between the number of broken bonds on the investigated atom and the type of localized states near that atom. This supports the idea about the chemical nature of surface states, since the presence of steps on a strictly oriented surface leads to the appearance in the total density of surface states of additional peaks corresponding to another crystal surface.