High‐temperature behavior of impurities and dimensionality of the charge transport in unintentionally and tin‐doped indium selenide

A systematic study of the electron transport and shallow impurity distribution in indium selenide above room temperature or after an annealing process is reported by means of far‐infrared‐absorption and Hall‐effect measurements. Evidences are found for the existence of a large concentration of deep levels (1012–1013 cm−2), related to impurities adsorbed to stacking faults in this material. Above room temperature impurities can migrate from those defect zones and then become shallow in the bulk. The subsequent large increase of 3D electrons can change the dimensionality of the electron transport, which in most cases was 2D. The temperature dependence of the resistivity parallel to the c axis can be explained by the observed increase of the 3D electron concentration, whose motion across the layers is limited by stacking‐fault‐related potential barriers. The observed macroscopic resistivity is thus determined by tunneling through those [email protected]

Conformational Space and Vibrational Spectra of Methyl 4-Chloro-5-phenyl-1,3-oxazole-2-carboxylate

Methyl 4-chloro-5-phenyl-1,3-oxazole-2-carboxylate (MCPOC) has been synthesized and isolated in cryogenic matrices (argon and xenon). FTIR spectroscopy studies on the matrix isolated compound, supported by DFT(B3LYP)/6-311++G(d,p) calculations, allow for the identification of two low-energy conformers (I and II) of the molecule, which differ from each other in the orientation of the ester group relative to the oxazole ring. In both these conformers, the ester moiety is in the s-cis configuration (O═C—O—CH3 dihedral: 0°). Conformer II is ca. 3.0 kJ mol−1 higher in energy than form I in the gas phase. Two additional higher energy conformers, III and IV, with relative energies of ca. 30 and 45 kJ mol−1, respectively, were predicted to exist by the calculations, corresponding to structures where the ester group is in an approximately s-trans arrangement. Annealing of the compound isolated in xenon at 60 K led to aggregation and simultaneous reduction of the population of I compared to that of the more polar conformer II. These results suggest the inversion of the order of stability of the two conformers in that matrix, eventually accompanied by a higher trend of conformer I to aggregate. Full assignment of the observed infrared bands to the two experimentally accessible conformers was carried out for the matrix isolated monomeric species. In addition, the infrared spectra of the neat compound in the low-temperature (10 K) amorphous and crystalline phases, as well as the infrared and Raman spectra of the crystal at room temperature were also obtained and assigned