Electronic and Optical Properties of the TlInS<sub>2</sub> Crystal: Theoretical and Experimental Studies

Babuka, T.; Gomonnai, O. O.; Глухов, К. Э.; Kharkhalis, L. Yu.; Sznajder, M.; Zahn, Dietrich R. T.

doi:10.12693/aphyspola.136.640

Cited by 3 publications

(1 citation statement)

References 22 publications

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“…Using the spin-polarized generalized gradient approximation (SGGA) and taking into account the spin-orbital interaction, we have calculated the band parameters of TlInS 2 Sn . The calculated values of the band gap of TlInS 2 [24] and TlInS 2 Sn are smaller than the experimental ones [25] (Table 2).…”

Section: Band Structurecontrasting

confidence: 54%

Ab initio calculations of electronic properties, frequency dispersion of dielectric coefficients and the edge of the optical absorption of TlInS-=SUB=-2-=/SUB=-<Sn> single crystals

Mustafaeva

Asadov

Huseynova

et al. 2022

Physics of the Solid State

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Calculations of the band structure and density of states for supercells of TlInS2 and TlInS2<Sn> semiconductor crystals with monoclinic singony within the density functional theory (DFT) are presented. In DFT calculations, the Coulomb repulsion (the Hubbard parameter (U)) was taken into account in order to correctly describe the band gap (Eg) of crystals. It is shown that the maximum of the valence band and the minimum of the conduction band of TlInS2 are located at the center (point ) of the Brillouin zone, which points to the direct energy of the band gap of the TlInS2 and TlInS2<Sn> crystals. Thrue results of calculating the band structure and features of the distribution of the density of electronic states in TlInS2 and TlInS2<Sn> are discussed. TlInS2 single crystals doped with 0.1 mol.% tin (TlInS2<0.1 mol.% Sn>) were synthesized and then grown by the Bridgman--Stockbarger method. The frequency dispersion of the dielectric coefficients and conductivity of a TlInS2 and TlInS2<0.1 mol.% Sn> single crystals in the frequency range f=5·104-3.5·107 Hz is studied. It is shown that relaxation losses occur in TlInS2<Sn>. A hopping mechanism of ac charge transfer in TlInS2<Sn> has been established. In TlInS2<Sn>, the parameters of localized states, such as the density of states near the Fermi level and their energy spread, the average hopping time and distance, and the concentration of deep traps, are estimated. The optical properties of TlInS2 and TlInS2<0.1 mol.% Sn> single crystals have been studied. The values of Eg for direct optical transitions in TlInS2 and TlInS2<0.1 mol.% Sn> crystals were obtained from the optical absorption spectra. It has been shown that the introduction of 0.1 mol.% Sn, which replaces indium atoms, into TlInS2 reduces the value of Eg, for example, at 150 K from 2.539(TlInS2) to 2.486 eV (TlInS2<0.1 mol.% Sn>). From optical measurements, the average temperature coefficient of the band gap d Eg/d T=-7·10-4 eV/K for TlInS2<Sn> was calculated. The decrease in the band gap of the TlInS2Sn> single crystal with respect to TlInS2 is 16 meV at 300 K and 53 meV at 150 K. Keywords: supercell, semiconductor TlInS2, tin doping, monoclinic syngony, density functional theory, electronic structure, single crystals, dielectric properties, optical absorption, charge transfer, parameters of localized states.

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Section: Band Structurecontrasting

confidence: 54%

Ab initio calculations of electronic properties, frequency dispersion of dielectric coefficients and the edge of the optical absorption of TlInS-=SUB=-2-=/SUB=-<Sn> single crystals

Mustafaeva

Asadov

Huseynova

et al. 2022

Physics of the Solid State

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The first-principle study of substitutional impurities’ effect on elastic properties of TlInS2 layered crystal

Babuka

Gomonnai

Глухов

et al. 2022

Low Temperature Physics

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The elastic and vibrational properties of the TIInS2 and TlIn(S0.75Se0.25)2 crystals were first calculated applying DFT/PBE method augmented by dispersion correction (DFT/PBE-D). The elastic constants Cij, bulk modulus B, Young's modulus E, shear modulus G, Poisson's ratio σ, and coefficient B/G were calculated for the studied crystals. The phonon energy dispersion curves and partial densities of the phonon states for the TIInS2 and TlIn(S0.75Se0.25)2 were also calculated. The obtained data are comparable with the experimental results. Anomalies occurring in the phonon energies observed for the TlIn(S0.75Se0.25)2 crystal were explained.

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Theoretical and Experimental Studies of Electronic and Optical Properties of Layered TlIn(S_0.75Se_0.25)₂ Ferroelectric Crystal

Babuka

Gomonnai

Глухов

et al. 2021

Integrated Ferroelectrics

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Electronic and Optical Properties of the TlInS₂ Crystal: Theoretical and Experimental Studies

Cited by 3 publications

References 22 publications

Ab initio calculations of electronic properties, frequency dispersion of dielectric coefficients and the edge of the optical absorption of TlInS-=SUB=-2-=/SUB=-<Sn> single crystals

Ab initio calculations of electronic properties, frequency dispersion of dielectric coefficients and the edge of the optical absorption of TlInS-=SUB=-2-=/SUB=-<Sn> single crystals

The first-principle study of substitutional impurities’ effect on elastic properties of TlInS2 layered crystal

Theoretical and Experimental Studies of Electronic and Optical Properties of Layered TlIn(S_0.75Se_0.25)₂ Ferroelectric Crystal

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Electronic and Optical Properties of the TlInS2 Crystal: Theoretical and Experimental Studies

Cited by 3 publications

References 22 publications

Ab initio calculations of electronic properties, frequency dispersion of dielectric coefficients and the edge of the optical absorption of TlInS-=SUB=-2-=/SUB=-&lt;Sn&gt; single crystals

Ab initio calculations of electronic properties, frequency dispersion of dielectric coefficients and the edge of the optical absorption of TlInS-=SUB=-2-=/SUB=-&lt;Sn&gt; single crystals

The first-principle study of substitutional impurities’ effect on elastic properties of TlInS2 layered crystal

Theoretical and Experimental Studies of Electronic and Optical Properties of Layered TlIn(S0.75Se0.25)2 Ferroelectric Crystal

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Electronic and Optical Properties of the TlInS₂ Crystal: Theoretical and Experimental Studies

Ab initio calculations of electronic properties, frequency dispersion of dielectric coefficients and the edge of the optical absorption of TlInS-=SUB=-2-=/SUB=-<Sn> single crystals

Ab initio calculations of electronic properties, frequency dispersion of dielectric coefficients and the edge of the optical absorption of TlInS-=SUB=-2-=/SUB=-<Sn> single crystals

Theoretical and Experimental Studies of Electronic and Optical Properties of Layered TlIn(S_0.75Se_0.25)₂ Ferroelectric Crystal