Thermodynamic properties of barium silicides from vapor pressure measurements and density functional calculations

Balducci, G.; Brutti, Sergio; Ciccioli, A.; Trionfetti, G.; Palenzona, A.; Pani, M.

doi:10.1016/j.intermet.2008.05.001

Cited by 13 publications

(10 citation statements)

References 36 publications

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“…32 The thermodynamic properties of BaSi 2 powder here are utilized. 51,52 Equation 1 can hardly explain the structural transformation of BaSi 2 in either the depth or time scale as described before. By such a single-stage reaction, Si NCs are supposed to distribute uniformly in the surface region, and should be formed in the initial oxidation phase.…”

Section: ■ Results and Discussionmentioning

confidence: 90%

See 1 more Smart Citation

Oxidation-Induced Structure Transformation: Thin-Film Synthesis and Interface Investigations of Barium Disilicide toward Potential Photovoltaic Applications

Tian

Vismara

Doorene

et al. 2018

ACS Appl. Energy Mater.

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Barium disilicide (BaSi2) has been regarded as a promising absorber material for high-efficiency thin-film solar cells. However, it has confronted issues related to material synthesis and quality control. Here, we fabricate BaSi2 thin films via an industrially applicable sputtering process and uncovered the mechanism of structure transformation. Polycrystalline BaSi2 thin films are obtained through the sputtering process followed by a postannealing treatment. The crystalline quality and phase composition of sputtered BaSi2 are characterized by Raman spectroscopy and X-ray diffraction (XRD). A higher annealing temperature can promote crystallization of BaSi2, but also causes an intensive surface oxidation and BaSi2/SiO2 interfacial diffusion. As a consequence, an inhomogeneous and layered structure of BaSi2 is revealed by Auger electron spectroscopy (AES) and transmission electron microscopy (TEM). The thick oxide layer in such an inhomogeneous structure hinders further both optical and electrical characterizations of sputtered BaSi2. The structural transformation process of sputtered BaSi2 films then is studied by the Raman depth-profiling method, and all of the above observations come to an oxidation-induced structure transformation mechanism. It interprets interfacial phenomena including surface oxidation and BaSi2/SiO2 interdiffusion, which lead to the inhomogeneous and layered structure of sputtered BaSi2. The mechanism can also be extended to epitaxial and evaporated BaSi2 films. In addition, a glimpse toward future developments in both material and device levels is presented. Such fundamental knowledge on structural transformations and complex interfacial activities is significant for further quality control and interface engineering on BaSi2 films toward high-efficiency solar cells.

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Section: ■ Results and Discussionmentioning

confidence: 90%

“…Δ r G is calculated by the standard formation enthalpy and entropy of the reactant and resultant . The thermodynamic properties of BaSi 2 powder here are utilized. , …”

Section: Resultsmentioning

confidence: 99%

Oxidation-Induced Structure Transformation: Thin-Film Synthesis and Interface Investigations of Barium Disilicide toward Potential Photovoltaic Applications

Tian

Vismara

Doorene

et al. 2018

ACS Appl. Energy Mater.

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“…Δ H f ° values from ref were obtained from the relationship between the formation enthalpies and the atomization enthalpies of the compound and the components. Balducci et al − obtained the formation enthalpies of CaSi, SrSi, and BaSi from the reaction enthalpy changes at room temperature, derived from vapor pressure measurements by the second and third law methods of analysis. Their theoretical estimates were calculated within the DFT approach in the GGA-PBE approximation, using the plane wave SCF package in Quantum-Espresso, with ultrasoft pseudopotentials.…”

Section: Resultsmentioning

confidence: 99%

Electronic Structure and Properties of the Alkaline Earth Monosilicides

Reyes

Nesper

2012

J. Phys. Chem. C

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“…Studies of electronic structure have been carried out on several alkaline earth silicides, , but there is, to our knowledge, no complete investigation of the properties of the phases with the 1/1 composition. The planarity of the Zintl anion, with silicon in a 2− valence state, is intriguing and suggests that there might be a significant direct electronic coupling between the chains.…”

Section: Introductionmentioning

confidence: 99%

Unexpected Magnetism in Alkaline Earth Monosilicides

et al. 2010

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Alkaline earth monosilicides (AESi, AE ) Ca, Sr, Ba) are poor metals, and their transport properties are not solely determined by the Zintl anion, in contrast to their Zintl-type composition. Their conducting network is formed by the depopulated ∞ 1 [Si 2-] π system and AE-d states. This justifies the special local coordination of the metal atoms and the planarity of the silicon chains. The low density of carriers seems to be a playground for magnetic instabilities and the triangular prismatic arrangement of AE atoms responsible for the observed weak glassy behavior.

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Thermodynamic properties of barium silicides from vapor pressure measurements and density functional calculations

Cited by 13 publications

References 36 publications

Oxidation-Induced Structure Transformation: Thin-Film Synthesis and Interface Investigations of Barium Disilicide toward Potential Photovoltaic Applications

Oxidation-Induced Structure Transformation: Thin-Film Synthesis and Interface Investigations of Barium Disilicide toward Potential Photovoltaic Applications

Electronic Structure and Properties of the Alkaline Earth Monosilicides

Unexpected Magnetism in Alkaline Earth Monosilicides

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