Systeme gallium-tellure

Alapini, F.; Flahaut, Jean; Guittard, M.; Jaulmes, S.; Julien‐Pouzol, M.

doi:10.1016/0022-4596(79)90082-3

Cited by 46 publications

(16 citation statements)

References 9 publications

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“…The Ga-Te bond lengths of the neutral gallium tellurides are within the range 2.357-2.845 Å Ga-Te bond lengths of the gallium tellurides are in agreement with mixed chalcogenide cubanes[40], KGa 2 Te 6[41], monoclinic GaTe[42,43], hexagonal GaTe[44], Ga 2 Te 5[45] and telluroether gallium complexes[9]. The Te-Te bond lengths of the neutral gallium tellurides are MP2).…”

mentioning

confidence: 53%

A comparative ab initio study to investigate the rich structural variety and electronic properties of Ga_mTe_n (m = 1, 2 and n = 1–4) with analogous oxides, sulfides and selenides

et al. 2015

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A comparative ab initio study to investigate the rich structural variety and electronic properties of Ga m Te n (m = 1,2 and n = 1-4) with analogous oxides, sulfides and selenides. AbstractA series of gallium telluride, Ga m Te n (m = 1,2 and n = 1-4), clusters has been examined by using density functional theory (DFT), second-order Møller−Plesset perturbation theory (MP2) and the coupled cluster approach with single and double substitutions and a perturbative treatment of triple excitations [CCSD(T)]. The study unravels the question of whether neutral GaTe 2 is isostructural with BO 2 as earlier proposed by experiment (Trans. Faraday Soc. 1968, 64, 2998. The results of gallium tellurides are compared with the oxygen, sulfur and selenium analogies. In most cases, the substitution of O/S/Se by Te atoms in the gallium clusters does not affect drastically the structural characteristics. The adiabatic electron affinities (AEAs) of Ga m Te n (m = 1,2 and n = 1-4) clusters range from 1.33 to 3.46 eV at the CCSD(T)//B3LYP level. The AEAs of gallium tellurides are found to be independent on the electrophilicity of the clusters. Further, the adiabatic ionization potentials (AIPs) of the clusters are in good agreement with available experimental data. This research is expected to provide insight into the structural characteristics and electronic properties of gallium chalcogenides. 4 differences are observed when Ga 3 X 2 (X = O−Te) clusters are compared. Neutral Ga 3 O 2 [17] and Ga 3 S 2 [15] adopt kite-shape geometries while Ga 3 Se 2 and Ga 3 Te 2 adopt three-dimensional structures with D 2h and C 2v symmetries [20,22]. In the same vein, Ga 3 S 2¯, Ga 3 Se 2¯ and Ga 3 Te 2¯ [16,19,24] prefer three-dimensional structures with a D 3h symmetry differing from the planar kite geometry of Ga 3 O 2¯ [17].In view of the above, structural and electronic changes are highlighted by substitution of atoms.Fueled by these interesting results and an urge to see whether significant differences are noted on going down the periodic table, a systematic theoretical investigation of gallium tellurides, Ga m Te n (m = 1,2 and n = 1-4) was embarked to assess the structural and electronic properties.The objectives of the research are: (i) to study the equilibrium structures; (ii) to provide a reliable theoretical prediction of the relative stabilities, harmonic vibrational frequencies and energetic features such as electron detachment energies, electron affinities and ionization potentials (iii) to compare the ground state geometries and variations in the electronic properties with analogues oxides, sulfides and selenides and (iv) to compare the electron affinities of gallium telluride clusters with chlorine atom in order to determine whether they can be classified as superhalogens. Computational methodsThe computations of mono and digallium telluride, Ga m Te n (m = 1,2 and n = 1-4), clusters were performed with the Gaussian 09 [25] program. To obtain the ground state structures, various initial geometries were taken from isoelectronic gal...

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confidence: 53%

A comparative ab initio study to investigate the rich structural variety and electronic properties of Ga_mTe_n (m = 1, 2 and n = 1–4) with analogous oxides, sulfides and selenides

et al. 2015

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“…where T m is the melting temperature, and C p , C v – in J mol −1 K −1 . The melting points of GaTe and InTe phases under consideration are 1097 K [75] and 965 K, [76] respectively. Following this approach, in Figure 4a, we plotted the experimental C v converted from C p [30,31] by the Nernst‐Lindemann equation [74]…”

Section: Resultsmentioning

confidence: 99%

Lattice Dynamics and Thermodynamic Properties of Bulk Phases and Monolayers of GaTe and InTe: A Comparison from First‐Principles Calculations

et al. 2020

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The hybrid density functional theory was used to study the structural, vibrational, and thermodynamic properties of stable and hypothetical bulk GaTe and InTe polymorphs, as well as their monolayer counterparts. Criteria based on the vibrational frequencies have been proposed to distinguish between different monolayer structures. Heat capacity, entropy, and Helmholtz free energy have been calculated by summing the vibrational contributions over the corresponding Brillouin zone. The relative stability of the considered systems has been estimated at different temperatures using the obtained Helmholtz free energy. Both the total energy and the Helmholtz free energy calculations confirmed that a free‐standing monolayer originated from the monoclinic GaTe phase is less stable than its hexagonal analogs. It was also found that the temperature increase favors monolayer formation in the case of GaTe, but prevents it in the case of InTe.

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“…There are some investigations on vertical sections Ga2Te3-SnTe [85,86] and GaTe-SnTe [86,87]. The three ternary compounds, Ga2SnTe3, GaSnTe2 [87,88], and Ga6SnTe10 [85,86,89,90], have been reported in this system. Rustamov et al [87] investigated the GaTe-SnTe system using the ultrasonic technique.…”

Section: Ga-sn-te Ternary Systemmentioning

confidence: 99%

Thermodynamic Optimization of the Ternary Ga-Sn-Te System Using Modified Quasichemical Model

Kumar

Paliwal

Tiwary

et al. 2021

Metals

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Thermoelectric (TE) materials are of great interest to many researchers because they directly convert electric and thermal energy in a solid state. Various materials such as chalcogenides, clathrates, skutterudites, eutectic alloys, and intermetallic alloys have been explored for TE applications. The Ga-Sn-Te system exhibits promising potential as an alternative to the lead telluride (PbTe) based alloys, which are harmful to environments because of Pb toxicity. Therefore, in this study, thermodynamic optimization and critical evaluation of binary Ga-Sn, binary Sn-Te, and ternary Ga-Sn-Te systems have been carried out over the whole composition range from room temperature to above liquidus temperature using the CALPHAD method. It is observed that Sn-Te and Ga-Te liquids show the strong negative deviation from the ideal solution behavior. In contrast, the Ga-Sn liquid solution has a positive mixing enthalpy. These different thermodynamic properties of liquid solution were explicitly described using Modified Quasichemical Model (MQM) in the pair approximation. The asymmetry of ternary liquid solution in the Ga-Sn-Te system was considered by adopting the toop-like interpolation method based on the intrinsic property of each binary. The solid phase of SnTe was optimized using Compound Energy Formalism (CEF) to explain the high temperature homogeneity range, whereas solid solution, Body-Centered Tetragonal (BCT) was optimized using a regular solution model. Thermodynamic properties and phase diagram in the Ga-Sn-Te and its sub-systems were reproduced successfully by the optimized model parameters. Using the developed database, we also suggested several ternary eutectic compositions for designing TE alloy with improved properties.

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Systeme gallium-tellure

Cited by 46 publications

References 9 publications

A comparative ab initio study to investigate the rich structural variety and electronic properties of Ga_mTe_n (m = 1, 2 and n = 1–4) with analogous oxides, sulfides and selenides

A comparative ab initio study to investigate the rich structural variety and electronic properties of Ga_mTe_n (m = 1, 2 and n = 1–4) with analogous oxides, sulfides and selenides

Lattice Dynamics and Thermodynamic Properties of Bulk Phases and Monolayers of GaTe and InTe: A Comparison from First‐Principles Calculations

Thermodynamic Optimization of the Ternary Ga-Sn-Te System Using Modified Quasichemical Model

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Systeme gallium-tellure

Cited by 46 publications

References 9 publications

A comparative ab initio study to investigate the rich structural variety and electronic properties of GamTen (m = 1, 2 and n = 1–4) with analogous oxides, sulfides and selenides

A comparative ab initio study to investigate the rich structural variety and electronic properties of GamTen (m = 1, 2 and n = 1–4) with analogous oxides, sulfides and selenides

Lattice Dynamics and Thermodynamic Properties of Bulk Phases and Monolayers of GaTe and InTe: A Comparison from First‐Principles Calculations

Thermodynamic Optimization of the Ternary Ga-Sn-Te System Using Modified Quasichemical Model

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A comparative ab initio study to investigate the rich structural variety and electronic properties of Ga_mTe_n (m = 1, 2 and n = 1–4) with analogous oxides, sulfides and selenides

A comparative ab initio study to investigate the rich structural variety and electronic properties of Ga_mTe_n (m = 1, 2 and n = 1–4) with analogous oxides, sulfides and selenides