Valence band photoemission study of the copper chalcogenide compounds, Cu2S, Cu2Se and Cu2Te

Kashida, Shoji; Shimosaka, W.; Mori, Masahiro; Yoshimura, Daisuke

doi:10.1016/s0022-3697(03)00272-5

Cited by 94 publications

(81 citation statements)

References 22 publications

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“…Since actual position of Cu atoms in Cu 2 S is quite complicated and is, in fact, giving controversy, the present study employs existing crystal model used in previous computation of Kashida et al [13] It is confirmed that the model agrees with experimental fact as well as theoretical one. Initial atomic position of Cu 2 S in HC is shown in Table 1.…”

Section: First-principle Calculationsupporting

confidence: 78%

“…In the present study, aiming at unempirical approach, the first-principle (ab initio) calculation is utilized to identify the crystal structure of Cu 2 S. So far, there have been some studies of copper sulfides by ab initio method, which are mainly employing density functional theory (DFT) [5,13,14]. The electronic structure has been reproduced, but unfortunately there still remains ambiguity about atomic position of coppers in the unit crystal, and so further modeling and discussion will be required.…”

Section: Journal Of Materialsmentioning

confidence: 99%

“…The electronic structure has been reproduced, but unfortunately there still remains ambiguity about atomic position of coppers in the unit crystal, and so further modeling and discussion will be required. Therefore, in this study, by using conventional DFT software package Wien2k [15], the optimization of the unit structure of the Cu 2 S in HC is carried out based on Kashida et al 's structural model [13]. As a result, we obtain its energetically stable structure and we determine its basic crystalline information, that is, lattice constants as for lengths, and , assuming the HC configuration.…”

Section: Journal Of Materialsmentioning

confidence: 99%

See 2 more Smart Citations

Molecular Dynamics Study on Lubrication Mechanism in Crystalline Structure between Copper and Sulfur

Saitoh

Sato

Takuma

et al. 2015

Journal of Materials

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To clarify the nanosized mechanism of good lubrication in copper disulfide (Cu 2 S) crystal which is used as a sliding material, atomistic modeling of Cu 2 S is conducted and molecular dynamics (MD) simulations are performed in this paper. The interatomic interaction between atoms and crystalline structure in the phase of hexagonal crystal of Cu 2 S are carefully estimated by firstprinciple calculations. Then, approximating these interactions, we originally construct a conventional interatomic potential function of Cu 2 S crystal in its hexagonal phase. By using this potential function, we perform MD simulation of Cu 2 S crystal which is subjected to shear loading parallel to the basal plane. We compare results obtained by different conditions of sliding directions. Unlike ordinary hexagonal metallic crystals, it is found that the easy-glide direction does not always show small shear stress for Cu 2 S crystal. Besides, it is found that shearing velocity affects largely the magnitude of averaged shear stress. Generally speaking, higher velocity results in higher resistance against shear deformation. As a result, it is understood that Cu 2 S crystal exhibits somewhat liquid-like (amorphous) behavior in sliding condition and shear resistance increases with increase of sliding speed.

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Section: First-principle Calculationsupporting

confidence: 78%

Section: Journal Of Materialsmentioning

confidence: 99%

Section: Journal Of Materialsmentioning

confidence: 99%

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Molecular Dynamics Study on Lubrication Mechanism in Crystalline Structure between Copper and Sulfur

Saitoh

Sato

Takuma

et al. 2015

Journal of Materials

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“…The limited number of current synthesis approaches to Cu 2Àx (S y Se 1Ày ) nanostructures with tunable composition is most likely related to the fact that copper chalcogenides can form in a wide range of crystal structures and stoichiometric ratios of copper to the chalcogen (S, Se). 24 Therefore, selecting slightly different reaction conditions with the aim of tuning ''y'' in Cu 2Àx (S y Se 1Ày ) could yield instead a compound with completely different stoichiometries of copper, sulfur and selenium, or could even produce mixtures of nanostructures of different crystal phases and compositions.…”

Section: Introductionmentioning

confidence: 99%

Colloidal Cu2−x(SySe1−y) alloy nanocrystals with controllable crystal phase: synthesis, plasmonic properties, cation exchange and electrochemical lithiation

et al. 2012

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Cubic and hexagonal phase Cu 2-x (S y Se 1-y ) alloy nanocrystals, with a well-defi ned near-infrared valence band plasmon resonance, were transformed in the corresponding Cd-based alloy nanocrystals, with the comparable S y Se 1-y stoichiometry, by cation exchange preserving the original crystal structure. Cubic Cu 2-x (S 0.5 Se 0.5 ) nanocrystals were then evaluated as anode material in Li-ion batteries. As featured in:See E. Dilena et al., J. Mater. Chem., 2012, 22 We report synthetic routes to both cubic and hexagonal phase Cu 2Àx (S y Se 1Ày ) alloy nanocrystals exhibiting a well-defined near-infrared valence band plasmon resonance, the spectral position of which is dependent mainly on x, i.e. on Cu stoichiometry, and to a lesser extent on the crystal phase of the NCs. For cubic Cu 2Àx (S y Se 1Ày ) nanocrystals y could be varied in the 0.4-0.6 range, while for hexagonal nanocrystals y could be varied in the 0.3-0.7 range. Furthermore, the Cu 2Àx (S y Se 1Ày ) nanocrystals could be transformed into the corresponding Cd-based alloy nanocrystals with comparable S y Se 1Ày stoichiometry, by cation exchange. The crystal phase of the resulting Cd(S y Se 1Ày ) nanocrystals was either cubic or hexagonal, depending on the phase of the starting nanocrystals. One sample of cubic Cu 2Àx (S y Se 1Ày ) nanocrystals, with S 0.5 Se 0.5 chalcogenide stoichiometry, was then evaluated as the anode material in Li-ion batteries. The nanocrystals were capable of undergoing lithiation/delithiation via a displacement/conversion reaction (Cu to Li and vice versa) in a partially reversible manner.

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“…При этом фазовый состав и кристаллическая структу-ра в области гомогенности Cu 2 Se при температурах 100−500 K определены неточно, в то время как при более высоких температурах существует только β-фаза с кубической структурой [3,4]. Традиционно, селенид меди синтезируют методом прямого сплавления ком-понентов, что сопряжено с определенными сложностя-ми, связанными с высокой температурой (1150…”

Section: Introductionunclassified

Структура соединения Сu-=SUB=-2-=/SUB=-Se, полученного различными методами

Иванов¹,

Сорокин²,

Панченко³

et al. 2017

Физика И Техника Полупроводников

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Получены образцы Cu 2 Se методом механохимического синтеза и компактирования с помощью искрового плазменного спекания и горячего прессования. Методами рентгеновской дифрактометрии и сканирующей электронной микроскопии были исследованы их структура и фазовый состав до и после термообработки. Показано, как изменяется форма и размеры структурных элементов полученных образцов. Исследовано изменение фазового состава селенида меди в интервале температур 25−500• C in situ.

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Valence band photoemission study of the copper chalcogenide compounds, Cu2S, Cu2Se and Cu2Te

Cited by 94 publications

References 22 publications

Molecular Dynamics Study on Lubrication Mechanism in Crystalline Structure between Copper and Sulfur

Molecular Dynamics Study on Lubrication Mechanism in Crystalline Structure between Copper and Sulfur

Colloidal Cu2−x(SySe1−y) alloy nanocrystals with controllable crystal phase: synthesis, plasmonic properties, cation exchange and electrochemical lithiation

Структура соединения Сu-=SUB=-2-=/SUB=-Se, полученного различными методами

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