In this paper, the equilibrium states in the Si/Si oxide systems formed as a result of the phase separation of nonstoichiometric silicon oxide films are studied. The expressions for the Gibbs free energy of Si oxide and Si/Si oxide systems are derived thermodynamically. The transformations of the Gibbs free energy in the amorphous Si/Si oxide and the crystalline Si/Si oxide systems with the change in the amount of separated silicon and the composition of the silicon oxide phase are analyzed. By minimizing the Gibbs free energy of these systems, the equilibrium stoichiometry indices of silicon oxide are calculated as functions of its initial stoichiometry and the temperature. The solubility limits of Si in SiO(2) in equilibrium with amorphous and crystalline Si are determined. The obtained results form the basis for the development of a complete thermodynamic theory of phase separation in nonstoichiometric silicon oxide films with the formation of Si nanoinclusions in the silicon oxide matrix.
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http://dx.doi.org/10.1088/0953-8984/24/38/385403 | DOI Listing |
J Am Chem Soc
October 2024
State Key Laboratory of Elemento-Organic Chemistry and Frontiers Science Center of New Organic Matter, Nankai University, Tianjin 300071, People's Republic of China.
Controlled oxidation of NHB-stabilized disilyne (NHB)Si ≡ Si(NHB) (, NHB = [ArN(CMe)NAr]B, Ar = 2,6-PrCH) with one equivalent of trimethylamine N-oxide (MeN─O) in dry -hexane gave oxo-bridged bis-silepin in high yields. DFT calculations disclosed that silepin is only more stable by 13.4 kcal/mol than the corresponding oxo-bridged bis-silylene intermediate (NHB)Si(μ-O)Si(NHB), and was very likely to be formed by the insertion of the two divalent Si atoms into the pendant aryl rings in bis-silylene intermediate .
View Article and Find Full Text PDFInorg Chem
September 2024
School of Chemistry, Engineering Research Center of Energy Storage Materials and Devices, Ministry of Education, Xi'an Key Laboratory of Sustainable Energy Materials Chemistry, Xi'an Jiaotong University, Xi'an 710049, China.
The construction of the unsymmetrical 1,2-bis(silylene) pentacarbonyl chromium(0) complex was achieved through the reaction of chlorosilylene with half an equivalent of KCr(CO). X-ray diffraction analysis of confirms the formation of the Si-Si bond and the coordination of one of the silicon atoms to the Cr center. Density functional theory (DFT) calculations disclose that highest occupied molecular orbital (HOMO) mainly corresponds to the lone pair of electrons on the silicon atom and the σ-bonding interaction between two Si atoms.
View Article and Find Full Text PDFSci Rep
June 2024
Department of Electrical and Electronics Engineering, Faculty of Engineering and Natural Sciences, Bahcesehir University, 34353, Besiktas, Istanbul, Turkey.
The silicon suboxide SiOx (x < 2.0) offers promising industrial application possibilities ranging from electrodes in lithium-ion batteries, which are used widely in electrical vehicles and portable devices to sensing applications. Therefore, a low cost, environmental friendly and high performance silicon oxide materials are required for an appropriate operation of any electronic gadget.
View Article and Find Full Text PDFLangmuir
June 2024
Department of Chemistry, Indian Institute of Technology (BHU), Varanasi, Uttar Pradesh 221005, India.
We have red-shifted the light absorbance property of a Re(I)-tricarbonyl complex via distant conjugation of a ferrocene moiety and developed a novel complex , [Re(Fctp)(CO)Cl], where Fctp = 4'-ferrocenyl-2,2':6',2″-terpyridine. showed green to red light absorption ability and blue emission, indicating its potential for photodynamic therapy (PDT) application. The conjugation of ferrocene introduced ferrocene-based transitions, which lie at a higher wavelength within the PDT therapeutic window.
View Article and Find Full Text PDFChemistry
June 2024
Institut für Anorganische Chemie, Karlsruhe Institute of Technology (KIT), Engesserstraße 15, D-76131, Karlsruhe, Germany.
Zerovalent magnesium (Mg(0)) nanoparticles are prepared in the liquid phase (THF) by reduction of MgBr either with lithium naphthalenide ([LiNaph]) or lithium biphenyl ([LiBP]). [LiBP]-driven reduction results in smaller Mg(0) nanoparticles (10.3±1.
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