Band structure, electronic and optical features of Tl4SnX3 (X = S, Te) ternary compounds for optoelectronic applications

Piasecki, M.; Brik, M.G.; Barchiy, I. E.; Ozga, K.; Kityk, I.V.; El‐Naggar, A. M.; Albassam, A.A.; Malakhovska, T.O.; Lakshminarayana, G.

doi:10.1016/j.jallcom.2017.03.280

Cited by 28 publications

(15 citation statements)

References 22 publications

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“…The cubic crystal CAO has only three independent elastic constants,

C_{11}

C_{12}

and

C_{44}

, in the 6 × 6 elastic constant matrix [21]. The corresponding mechanical stability criteria require [22]:

C_{11} > 0, C_{44} > 0, C_{11} > | C_{12} |, (C_{11} + 2 C_{12}) > 0

…”

Section: Resultsmentioning

confidence: 99%

“…Therefore, the PBE0 hybrid function was used to calculate the electronic structures and optical properties of CAO. In all calculations, the norm-conserving pseudopotentials with an energy cut-off of 880 eV for plane–wave basis sets were chosen to describe the interaction between valence electrons and ion core [21]. The 7 × 7 × 7 Monkhorst–Pack grids with an actual spacing ~0.0237 1/Å were adopted for geometry optimization and physiochemical properties.…”

Section: Crystal Structure and Computational Detailsmentioning

confidence: 99%

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Electronic, Optical, and Lattice Dynamical Properties of Tetracalcium Trialuminate (Ca4Al6O13)

Mei¹,

Zhong²,

Wang³

et al. 2018

Materials

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The electronic, optical, and lattice dynamical properties of tetracalcium trialuminate (Ca4Al6O13) with a special sodalite cage structure were calculated based on the density functional theory. Theoretical results show that Ca4Al6O13 is ductile and weakly anisotropic. The calculated Young’s modulus and Poisson ratio are 34.18 GPa and 0.32, respectively. Ca4Al6O13 is an indirect-gap semiconductor with a band gap of 5.41 eV. The top of the valence band derives from O 2p states, and the bottom of conduction band consists of Ca 3d states. Transitions from O 2p, 2s states to empty Ca 4s, 3d and Al 3s, 3p states constitute the major peaks of the imaginary part of the dielectric function. Ca4Al6O13 is a good UV absorber for photoelectric devices due to the high absorption coefficient and low reflectivity. The lattice vibration analysis reveals that O atoms contribute to the high-frequency portions of the phonon spectra, while Ca and Al atoms make important contributions to the middle- and low-frequency portions. At the center of the first Brillouin zone, lattice vibrations include the Raman active modes (E, A1), infrared active mode (T2), and silentmodes (T1, A2). Typical atomic displacement patterns were also investigated to understand the vibration modes more intuitively.

show abstract

“…The cubic crystal CAO has only three independent elastic constants,

C_{11}

C_{12}

and

C_{44}

, in the 6 × 6 elastic constant matrix [21]. The corresponding mechanical stability criteria require [22]:

C_{11} > 0, C_{44} > 0, C_{11} > | C_{12} |, (C_{11} + 2 C_{12}) > 0

…”

Section: Resultsmentioning

confidence: 99%

Section: Crystal Structure and Computational Detailsmentioning

confidence: 99%

Electronic, Optical, and Lattice Dynamical Properties of Tetracalcium Trialuminate (Ca4Al6O13)

Mei¹,

Zhong²,

Wang³

et al. 2018

Materials

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show abstract

“…6,7 So far, we have successfully tuned the properties of several crystals by changing chemical composition and utilizing structure-properties relations for such modified compounds, using both experimental methods and computer simulations. [8][9][10] It is well known that during crystal growth processes all kinds of defects always appear: twinnings, interstitials, vacancies or atomic positions exchange. 11 The structural defects substantially affect the electronic structure of a material, they change the optical properties, transport phenomena and finally influence its structural stability.…”

Section: Introductionmentioning

confidence: 99%

“…Thallium, embedded in a stable crystal matrix, having saturated bonds, is not as dangerous as a free atom or ion, while the chemical compounds that contain it possess extremely interesting optical properties 8,9 and are excellent thermoelectric materials. 12 Among the mixed semiconductors of the A III V VII group, the three-component crystals In x Tl 1Àx I, representing a continuous series of SSS, may be promising for applications in optoelectronics in spite of already known investigations of these SSS many years ago.…”

Section: Introductionmentioning

confidence: 99%

Electronic Bands and Dielectric Functions of In0.5Tl0.5I Solid State Solution with Structural Defects

Andriyevsky

Kashuba

Kunyo

et al. 2019

Journal of Elec Materi

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We investigate an influence of the crystal structure imperfections on the electronic properties and dielectric functions of the In 0.5 Tl 0.5 I semiconductor in the frame of the density functional theory calculations. The tensor of electron effective mass m Ã ij for the InI, In 0.5 Tl 0.5 I and TlI crystals has been calculated for the valence and conduction bands at different K-points of the Brillouin zone. The dielectric functions e(hm) of the imperfect crystals based on In 0.5 Tl 0.5 I solid state solution with iodine vacancy and a thallium interstitial atom were calculated taking into consideration the inter-band and intra-band electron transitions. The studies of the imperfect crystals reveal increased low-frequency and stationary electron conductivity with anisotropy resulted from the anisotropy of the electron effective mass tensor. Our findings explain the origin of crucial changes in the band structure by formation of the donor half-occupied levels close to the unoccupied conduction bands due to the crystal structure defects, i.e., iodine vacancy or a thallium interstitial atom. It has been shown that in the case of real crystals, in particular metal-halides, the proper consideration of defects in quantum-chemical calculations results in a better matching with experimental data and, opposite to the perfect structure calculations, gives opportunities to explain the observed phenomena.

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“…New materials and the study of their properties is one of the main directions of modern radiation materials science. The introduction of dopants to binary and ternary compounds [7][8][9][10], including rare earth metals [10][11][12], is a prerequisite for the manufacture of novel optoelectronics radiation detectors. In addition, scientists are paying special attention to the properties of crystalline and amorphous media that are able to consistently show high-intensity photoluminescence and non-linear optical properties under the influence of irradiation [13,14].…”

Section: Introductionmentioning

confidence: 99%

(Ga54.59In44.66Er0.75)2S300 single crystal: novel material for detection of γ-radiation by photoinduced nonlinear optical method

Kityk

Halyan

Kevshyn

et al. 2017

J Mater Sci: Mater Electron

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Band structure, electronic and optical features of Tl4SnX3 (X = S, Te) ternary compounds for optoelectronic applications

Cited by 28 publications

References 22 publications

Electronic, Optical, and Lattice Dynamical Properties of Tetracalcium Trialuminate (Ca4Al6O13)

Electronic, Optical, and Lattice Dynamical Properties of Tetracalcium Trialuminate (Ca4Al6O13)

Electronic Bands and Dielectric Functions of In0.5Tl0.5I Solid State Solution with Structural Defects

(Ga54.59In44.66Er0.75)2S300 single crystal: novel material for detection of γ-radiation by photoinduced nonlinear optical method

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