The fundamental statements of topological-cluster structure of non-crystalline chalcogenide semiconductors related to the changes in the connectivity of the structural matrix and to the dependence of physical properties on the average coordination number were investigated by both experimental and theoretical methods.

We here present a study of different type As_nS_m nanoclusters (n=1-6; m=3-6, 8, 10, 12) which realization in the amorphous structure is possible. The differences in the topology (geometrical structure) and bonding of clusters causes changes in their physical and chemical properties. This work was aimed to analyze the formation energy, stability, electronic, optical, and vibrational properties of such clusters, calculated from the first-principles.

Fig. 1: (a) Formation energy (E_form) and (b) Boltzmann distribution of E_form./k (k is the number of bonds) values of As_nS_m(S₈) clusters.

The experimental spectra of amorphous arsenic sulphides were interpreted by using the results of ab initio calculations of the vibration spectra of different As_nS_m nanoclusters, taking into account their relative stability. Physical and technological conditions under which the structure of the amorphous film reaches the structure of the corresponding bulk glass or essentially differs from it have been revealed.

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