The results of computer simulations to study the process of formation of GaN nanofilms by substituting arsenide atoms with nitrogen atoms in the sphalerite matrix of gallium arsenide are shown. The energy characteristics of nanofilms gallium nitride on GaAs substrates with different orientations are calculated. It is shown that the formation requires energy on average, about 200 kJ per mole of nitrogen atoms. Energetically it is preferred to use surface GaAs (001). However, the surface tension of the GaN nanolayer in the hetero-structure GaAs/GaN (111) is smaller than in the hetero-structure GaAs/GaN (001). This feature is explained by the distribution of coordination numbers link topology in the studied hetero-structures GaAs/GaN.

Key words: computer modeling, gallium nitride, gallium arsenide, heterostructure, nanofilm.