BAND STRUCTURE OF TlInSe2 AND InGaTe2 TRIPLE COMPOUNDS

In this research work we present the results of calculations of energy spectra and band structure of TlInSe2 and InGaTe2 triple compounds crystallized in the tetragonal syngony.For calculations we used pseudopotential method and functional density theory in the approximation of the combined gradient using LAPW method and WIEN 2K program code.Some properties of these compounds are determined based on their band structure.It is known that search for new semiconductor materials is usually carried out in the direction of expansion of the group of crystal structure of already known materials.In particular, study of crystal structure of TlSe showed that this phase is distinguished by extreme specific features.TlSe lattice turns out to be composed of two independent structural units -from octahedron with ionic bond Tl + -Se and tetrahedron with covalent bond between Tl 3+ -Se and therefore chemical formula of TlSe should be written as Tl + Tl +3 Se2.Thus, by replacing the trivalent thallium atom with corresponding trivalent atoms, in particular, gallium and indium, in the TlSe lattice, a new class of semiconductor compounds of the A III B III C2 VI type was obtained.