Structural studies of glassy CuAs<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">Se</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>and Cu-<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">As</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math><mml:math xmlns:m

Liang, K. S.; Bienenstock, Arthur; Bates, Clayton W.

doi:10.1103/physrevb.10.1528

Cited by 130 publications

(39 citation statements)

References 18 publications

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“…It is generally believed that copper is found in tetrahedral configuration and is bonded exclusively to chalcogen atoms [1,2]. However, as noted in Ref.…”

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Influence of copper on the electronic properties of amorphous chalcogenides

et al. 2005

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We have studied the influence of alloying copper with amorphous arsenic sulfide on the electronic properties of this material. In our computer-generated models, copper is found in two-fold nearlinear and four-fold square-planar configurations, which apparently correspond to Cu(I) and Cu(II) oxidation states. The number of overcoordinated atoms, both arsenic and sulfur, grows with increasing concentration of copper. Overcoordinated sulfur is found in trigonal planar configuration, and overcoordinated (four-fold) arsenic is in tetrahedral configuration. Addition of copper suppresses the localization of lone-pair electrons on chalcogen atoms, and localized states at the top of the valence band are due to Cu 3d orbitals. Evidently, these additional Cu states, which are positioned at the same energies as the states due to There has been a significant amount of experimental research on the role of copper in amorphous chalcogenide alloys. It is generally believed that copper is found in tetrahedral configuration and is bonded exclusively to chalcogen atoms [1,2]. However, as noted in Ref.[1], the interpretation of experimental radial distributions of ternary systems is necessarily ambiguous. More recent experimental results [3] indicate that copper also bonds to arsenic as well as to chalcogen atoms. It was observed [4] that photodarkening (red shift of the optical absorption edge under illumination) disappears in Cu x (As 0.4 Z 0.6 ) 1−x alloys, starting from x = 1% for Z=S and x = 5% for Z=Se. Two possible interpretations of this observation, given in Ref. [5], are either that the photodarkening is masked by some electronic states due to Cu atoms, or the addition of copper interferes with correlations of lone-pair orbitals on a scale greater than that of a nearest-neighbor distance. Alternatively, the Cu-related states at the band edges may be efficient nonradiative centers which provide an alternative channel to that resulting in photostructural bond rearrangement of the chalcogenide network. The observation that photoinduced phenomena, other than photodarkening, remain intact after the addition of copper [6] favors the first interpretation.It is a natural next step in the investigation of these materials to obtain the first detailed description of their electronic and structural properties by means of computer simulation. This is the topic of this paper.Following Refs. [7,8], we have employed a densityfunctional-based tight-binding (DFTB) method [9,10], which has allowed us to create realistic models of arsenic sulfide (As 2 S 3 ). The DFTB method allows one to improve upon the standard tight-binding approximation by including a so-called self-consistent charge (SCC) correction [11], derived from density-functional theory (DFT), to the total energy. The procedure for generating the tabulated data sets for pairwise interatomic interactions is outlined in Ref. [12]. The S-S [12], As-As and As-S [13], and Cu-Cu, Cu-S and Cu-As [14] tables, and information on their creation, are available from the authors. The followin...

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“…It is generally believed that copper is found in tetrahedral configuration and is bonded exclusively to chalcogen atoms [1,2]. However, as noted in Ref.…”

mentioning

confidence: 87%

“…However, as noted in Ref. [1], the interpretation of experimental radial distributions of ternary systems is necessarily ambiguous. More recent experimental results [3] indicate that copper also bonds to arsenic as well as to chalcogen atoms.…”

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confidence: 99%

Influence of copper on the electronic properties of amorphous chalcogenides

et al. 2005

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“…At the copper content of 10 and 15 at.% in the glass composition an increase is observed in the glass transition temperature, that is in the structural compactness of the glass network. It has been shown that this trend accompanies the increase in copper content up to 30 at.%, and that the T g value for such high copper contents is higher than that determined for As 2 Se 3 [6].…”

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confidence: 99%

Influence of the Introduction of Copper into Amorphous As₂Se₃Matrix on Its Thermal and Structural Characteristics

et al. 2013

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This paper describes the results of the determination of some thermal and structural parameters of glasses from the Cux(As2Se3)100−x system for x = 0, 1, 5, 10 and 15 at.%. Based on the dierential scanning calorimetry curves taken at dierent heating rates, glass transition temperature Tg, onset temperature of crystallization Tonset, and melting temperature Tm of crystalline units formed are determined. The values of activation energy Eg of glass transition process are calculated. These characteristic temperatures served as the basis for the calculation of the parameters of thermal stability of the glasses towards crystallization.

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“…The glass ceramics prepared by partial crystallisation of Cu 15 As 30 Te 55 using spark plasma sintering (SPS) exhibit a power factor increase from 1 to 257 mW m 21 K 22 . 11 On this basis, glass ceramics prepared by introducing other TE phases as particles into glass matrix could also be interesting due to the controllability of crystalline phase fraction.…”

Section: -7mentioning

confidence: 99%

“…Up to now, the most conductive tellurium based glass is Cu 30 As 15 Te 55 prepared by melt spinning with an electrical conductivity of *0.1 V cm. 10 However, this value is still not sufficient for commercial application.…”

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confidence: 99%

Comprehensive study of tellurium based glass ceramics for thermoelectric application

Cui

Boussard‐Plédel

Calvez

et al. 2015

Advances in Applied Ceramics

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Tellurium based glasses have interesting thermoelectric characteristics. However, their high electrical resistivity is still an obstacle to considering them for thermoelectric applications. In this work, the (Te 85 Se 15 ) 6020.6x As 4020.4x Cu x glass system was studied. This revealed that Cu can act as glass former and increase both glass thermal stability and electrical conductivity. The best candidate, (Te 85 Se 15 ) 45 As 30 Cu 25 , was chosen to prepare composites with Bi 0.5 Sb 1.5 Te 3 using spark plasma sintering. These glass ceramic samples exhibited a much better thermoelectric performance. Glass ceramics with 50 mol. % of Bi 0.5 Sb 1.5 Te 3 show a maximum ZT value equal to 0.37 at 413 K. Meanwhile, the advantages of glass including low sintering temperature and high formability are well maintained.

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Structural studies of glassy CuAsSe2and Cu-As2

Cited by 130 publications

References 18 publications

Influence of copper on the electronic properties of amorphous chalcogenides

Influence of copper on the electronic properties of amorphous chalcogenides

Influence of the Introduction of Copper into Amorphous As₂Se₃Matrix on Its Thermal and Structural Characteristics

Comprehensive study of tellurium based glass ceramics for thermoelectric application

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Structural studies of glassy CuAsSe2and Cu-As2

Cited by 130 publications

References 18 publications

Influence of copper on the electronic properties of amorphous chalcogenides

Influence of copper on the electronic properties of amorphous chalcogenides

Influence of the Introduction of Copper into Amorphous As2Se3Matrix on Its Thermal and Structural Characteristics

Comprehensive study of tellurium based glass ceramics for thermoelectric application

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Influence of the Introduction of Copper into Amorphous As₂Se₃Matrix on Its Thermal and Structural Characteristics