Quantum-chemical modeling of the processes of cadmium sulfide and cadmium selenide films synthesis in aqueous solutions

Abstract

The quantum-chemical modeling of the synthesis process chemistry of CdS and CdSe in aqueos solutions was carried out. For that reason, the CdS synthesis simulation was carried out through the formation of Cd(II) complex forms with the trisodium citrate and ammonium hydroxide. At the CdSe synthesis, the sodium selenosulfate with and without trisodium citrate was used. It was established that this process passes through several intermediate stages with the transitional reactive complexes formation. On the basis of obtained data, the energy stages diagrams are constructed and the comparison of CdS and CdSe synthesis processes with various complexing agents has been carried out. The CdS and CdSe films were obtained by chemical synthesis method from an aqueous solution of cadmium salt, complexing and chalcogenizing agents. X-ray phase analysis confirmed the formation of desired compounds, which was predicted by modeling.