Band structure of TIGaSe₂ ternary layered crystals

Abstract

The band structure in the high-symmetry points of the TIGaSe, Brillouin zone is calculated by the pseudopotential method. The top of the ralence band is found to be located a t the I? point. The

Vacancy Formation Energy for the Charged and Neutral States of TlGaSe$_{2}$ Crystal

“…This, in their turn, indicates that TlGaSe 2 is an indirect gap semiconductor with the indirect gap from  to -Y line of 0.87 eV, while the direct gap at the -point is 0.99 eV. Indirect scenario of bands at the energy gap is favoured by other works, e.g., [18][19][20][21] too. However, the particular indirect schemes vary from work to work according to the earlier works [18,19]: the additional valence band maximum on Y line might be responsible for the indirect scenario.…”

“…Indirect scenario of bands at the energy gap is favoured by other works, e.g., [18][19][20][21] too. However, the particular indirect schemes vary from work to work according to the earlier works [18,19]: the additional valence band maximum on Y line might be responsible for the indirect scenario. Nevertheless, the later works [20,21] and the present calculations, which used more advanced computation techniques, commonly advocate the conduction band bottom that is not in -point.…”

Compositional dependence of refractive index and oscillator parameters in TlGaS2xSe2(1−x) layered mixed crystals (0 ≤ x ≤ 1)

“…Abdullaeva and Mamedov [34] and Johnsen et al [35] found that the valence band maximum is located at the G point of the Brillouin zone, while the conduction band minimum occurs along the GeY direction. The band structure shows large dispersion near the band edges, especially near the valence band maximum.…”

“…The theoretical studies on the electronic band structure of TlGaSe 2 crystals have been accomplished using the pseudopotential method [34], the screened-exchange local density approximation [35] and the linear muffin-tin orbital method [36]. Abdullaeva and Mamedov [34] and Johnsen et al [35] found that the valence band maximum is located at the G point of the Brillouin zone, while the conduction band minimum occurs along the GeY direction.…”

Electron-Deformational Phase Transitions in a TlGaSe2Layered Crystal

“…1) • [10]. The band structure of the TlGaSe 2 layered crystal has been calculated initially by means of the semi-empirical pseudopotential method [11,12], and next by ab initio methods [13], however in an inappropriate Brillouin zone. Our recent ab initio DFT-based calculations within a relevant BZ of the monoclinic base-centered lattice [14] have revealed that the band structure of TlGaSe 2 exhibits a complicated form in the vicinity of the energy gap, see Fig.…”