Work

The purpose of this research is to study the electronic structure and optical properties of chalcogenides with the general formula Tl2HgCSe4 (C = Si, Ge, Sn), as well as changes in the energy distribution of electronic states within the valence band with isomorphic substitutions of atoms. It is planned to determine the energy distribution of total and partial densities of electronic states in the valence band and the conduction band of Tl2HgCSe4 (C = Si, Ge, Sn) compounds on the basis of theoretical first principles calculations. In addition, it is necessary to qualitatively investigate the physical and chemical trends of changes in electronic and optical properties depending on the crystal structure and anionic number of VI group of Periodic table. This work is a continuation of the study of the electronic structure and optical properties of compounds of the A2BCX4 type (A = Cu, Ag; B = Zn, Cd, Hg; C = Ge, Sn; X = S, Se, Te). The results of the work will significantly expand the area of application of the chalcogenide semiconductors, in particular, as materials for the registration of ionizing radiation and in optoelectronics.