Electronic and magnetic properties of ternary crystal TlMeX2 compound (TlGaS2
as an example) with alone vacancy or their clusters were studied by means of first-principle
(ab initio) approximation. It was shown that presence of S-vacancy clusters narrows the band
gap of TlGaS2 crystal significantly while Tl - vacancy clusters increase it slightly.
Restructuring TlGaS2 crystal due to vacancy or vacancy clusters presence leads to
manifestation of ferromagnetic properties of the compound with the spin polarization value
approx. 22 % when the number of vacancies in the cluster increases up to extremely high
values. Revealed phenomena may be used in the censoring applications.
Keywords: ab initio simulation; electronic properties; spin; anisotropy; TlMeX2 compounds; sensory
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