Comparison of the background corrected valence band XPS spectra of Fe and Co aluminides and silicides with their electronic structures

The background corrected valence band XPS spectra and the electronic structures of FeAl, FeSi, CoAl and CoSi were studied. Clean surfaces of the polycrystalline samples were obtained by in situ fracturing of the samples in an XPS spectrometer. The energy loss parts of the Fe 2p, Co 2p and valence band spectra were removed by the deconvolution method using Al 2s or Si 2s spectra as response functions. CoAl exhibited a satellite peak in the Co 2p region, but the other compounds had no clear satellite peaks in the Co 2p and Fe 2p regions. The experimentally background corrected valence band spectra were compared with the calculated spectra using the first-principle band calculation. There were large discrepancies between the spectra above the binding energy of 5 eV. These indicated that the experimental spectra could not be explained by the electronic structures of the ground states alone.     

Doping Effects in CMOS-compatible CoSi Thin Films for Thermoelectric and Sensor Applications

Abstract . We report on semi-metallic cobalt monosilicide (CoSi) as a CMOS-compatible thermoelectric (TE) material and discuss the effect of n- and p-type dopants on its transport properties. Thin films of CoSi are developed using chemical vapor deposition tools and subsequent rapid thermal processing. Film properties such as microstructure, crystallinity and elemental distribution are studied via electron microscopy, X-ray diffraction and time-of-flight secondary ion mass spectroscopy. Doping silicon with boron prior to silicidation impedes the Co-Si diffusion process, while phosphorus atoms distribute uniformly in silicides with no voids or agglomerations. CoSi makes a suitable n-type TE candidate and provides an alternative to Si or SiGe materials. Transport properties of undoped CoSi exhibit a linear dependence within the investigated temperature window, whereas dopants in CoSi increase the number of electron carriers that contribute to charge transport and thereby influence the Seebeck coefficient. Thus, TE characteristics of thin CoSi films can be tuned via (i) the type of dopants used and/or (ii) varying the residual silicon thickness post silicidation.     

Elastic and phonon properties of FeSi and CoSi in the B2 structure

First principles calculations of structural, electronic, elastic, and phonon properties of the intermetallic compounds FeSi and CoSi in the B2 (CsCl) structure are presented, using the pseudopotential plane-wave approach based on density functional theory, within the local density approximation. The optimized lattice constants, independent elastic constants, bulk modulus, and first-order pressure derivative of the bulk modulus are reported for the B2 structure and compared with earlier experimental and theoretical calculations. A linear-response approach to density functional theory is used to derive the phonon dispersion curves, and the vibrational partial and total density of states. Atomic displacement patterns for FeSi at the Γ, X, and R symmetry points are presented. The calculated zone-center optical phonon mode for FeSi is in good agreement with experimental and theoretical data.     

Theoretical studies of elastic and thermodynamic properties of cubic B20 CoSi

The full potential linearized augmented plane wave (FP-LAPW) method based on the density functional theory as implemented in the WIEN2k package is applied successfully to the study of the equilibrium lattice parameter and the elastic constants of the cubic B20 structural CoSi. The quasi-harmonic Debye model, in which the phononic effects are considered, is used to investigate the thermodynamic properties of B20 CoSi. Young's modulus and Poisson ratio are obtained from the calculated elastic constants and compared with the available data. The pressure and temperature dependence of the volume, the bulk modulus, the thermal expansion coefficient, the heat capacity and the Debye temperature are successfully obtained in the whole pressure range from 0 to 40 GPa and temperature range from 0 to 1400 K .