Atomic-Scale Modification of Oxidation Phenomena on the Ge(100) Surface by Si Alloying.

Properties of Ge oxides are significantly different from those of widely used Si oxides. For example, the instability of GeO x at device junctions causes electronic defect levels that degrade the performance of Ge-containing devices (e.g., transistors and infrared detectors). Therefore, the passivating Si layers have been commonly used at Ge interfaces to reduce the effects of Ge oxide instability and mimic the successful strategy of Si oxidation. To contribute to the atomic-scale knowledge and control of oxidation of such Si-alloyed Ge interfaces (O/Si/Ge), we present a synchrotron radiation core-level study of O/Si/Ge, which is combined with scanning probe microscopy measurements. The oxidation processes and electronic properties of O/Si/Ge(100) are examined as functions of Si amount and oxidation doses. In particular, the incorporation of Si into Ge is shown to cause the strengthening of Ge-O bonds and the increase of incorporated oxygen amount in oxide/Ge junctions, supporting that the method is useful to decrease the defect-level densities.

Unusual oxidation-induced core-level shifts at the HfO2/InP interface.

X-ray photoelectron spectroscopy (XPS) is one of the most used methods in a diverse field of materials science and engineering. The elemental core-level binding energies (BE) and core-level shifts (CLS) are determined and interpreted in the XPS. Oxidation is commonly considered to increase the BE of the core electrons of metal and semiconductor elements (i.e., positive BE shift due to O bonds), because valence electron charge density moves toward electronegative O atoms in the intuitive charge-transfer model. Here we demonstrate that this BE hypothesis is not generally valid by presenting XPS spectra and a consistent model of atomic processes occurring at HfO2/InP interface including negative In CLSs. It is shown theoretically for abrupt HfO2/InP model structures that there is no correlation between the In CLSs and the number of oxygen neighbors. However, the P CLSs can be estimated using the number of close O neighbors. First native oxide model interfaces for III-V semiconductors are introduced. The results obtained from ab initio calculations and synchrotron XPS measurements emphasize the importance of complementary analyses in various academic and industrial investigations where CLSs are at the heart of advancing knowledge.

Oxidation-Induced Changes in the ALD-Al2O3/InAs(100) Interface and Control of the Changes for Device Processing.

InAs crystals are emerging materials for various devices like radio frequency transistors and infrared sensors. Control of oxidation-induced changes is essential for decreasing amounts of the harmful InAs surface (or interface) defects because it is hard to avoid the energetically favored oxidation of InAs surface parts in device processing. We have characterized atomic-layer-deposition (ALD) grown Al2O3/InAs interfaces, preoxidized differently, with synchrotron hard X-ray photoelectron spectroscopy (HAXPES), low-energy electron diffraction, scanning tunneling microscopy, and time-of-flight elastic recoil detection analysis. The chemical environment and core-level shifts are clarified for well-embedded InAs interfaces (12 nm Al2O3) to avoid, in particular, effects of a significant potential change at the vacuum-solid interface. High-resolution As 3d spectra reveal that the Al2O3/InAs interface, which was sputter-cleaned before ALD, includes +1.0 eV shift, whereas As 3d of the preoxidized (3 × 1)-O interface exhibits a shift of -0.51 eV. The measurements also indicate that an As2O3 type structure is not crucial in controlling defect densities. Regarding In 4d measurements, the sputtered InAs interface includes only a +0.29 eV shift, while the In 4d shift around -0.3 eV is found to be inherent for the crystalline oxidized interfaces. Thus, the negative shifts, which have been usually associated with dangling bonds, are not necessarily an indication of such point defects as previously expected. In contrast, the negative shifts can arise from bonding with O atoms. Therefore, specific care should be directed in determining the bulk-component positions in photoelectron studies. Finally, we present an approach to transfer the InAs oxidation results to a device process of high electron mobility transistors (HEMT) using an As-rich III-V surface and In deposition. The approach is found to decrease a gate leakage current of HEMT without losing the gate controllability.

Crystalline and oxide phases revealed and formed on InSb(111)B.

Oxidation treatment creating a well-ordered crystalline structure has been shown to provide a major improvement for III-V semiconductor/oxide interfaces in electronics. We present this treatment's effects on InSb(111)B surface and its electronic properties with scanning tunneling microscopy and spectroscopy. Possibility to oxidize (111)B surface with parameters similar to the ones used for (100) surface is found, indicating a generality of the crystalline oxidation among different crystal planes, crucial for utilization in nanotechnology. The outcome is strongly dependent on surface conditions and remarkably, the (111) plane can oxidize without changes in surface lattice symmetry, or alternatively, resulting in a complex, semicommensurate quasicrystal-like structure. The findings are of major significance for passivation via oxide termination for nano-structured III-V/oxide devices containing several crystal plane surfaces. As a proof-of-principle, we present a procedure where InSb(111)B surface is cleaned by simple HCl-etching, transferred via air, and post-annealed and oxidized in ultrahigh vacuum.

Magnetic effect on the interfacial energy of the Ni(1 1 1)/Cr(1 1 0) interface.

The work of separation and interfacial energy of the Ni(1 1 1)/Cr(1 1 0) interface are calculated via first-principles methods. Both coherent and semicoherent interfaces are considered. We find that magnetism has a significant effect on the interfacial energy, i.e. removing magnetism decreases the interfacial energy of the semicoherent interface by around 50% . Electronic, magnetic and atomic structures at the interface are discussed. An averaging scheme is used to estimate the work of separation and interfacial energy of semicoherent interfaces based on the results of coherent interfaces. The limitations of the scheme are discussed.

Elastic anomalies in Fe-Cr alloys.

Using ab initio alloy theory, we determine the elastic parameters of ferromagnetic and paramagnetic Fe(1-c)Cr(c) (0 ≤ c ≤ 1) alloys in the body centered cubic crystallographic phase. Comparison with the experimental data demonstrates that the employed theoretical approach accurately describes the observed composition dependence of the polycrystalline elastic moduli. The predicted single-crystal elastic constants follow complex anomalous trends, which are shown to originate from the interplay between magnetic and chemical effects. The nonmonotonic composition dependence of the elastic parameters has marked implications on the micro-mechanical properties of ferrite stainless steels.

Theoretical elastic moduli of ferromagnetic bcc Fe alloys.

The polycrystalline elastic parameters of ferromagnetic Fe(1-x)M(x) (M = Al, Si, V, Cr, Mn, Co, Ni, Rh; 0 ≤ x ≤ 0.1) random alloys in the body centered cubic (bcc) crystallographic phase have been calculated using first-principles alloy theory in combination with statistical averaging methods. With a few exceptions, the agreement between the calculated and the available experimental data for the polycrystalline aggregates is satisfactory. All additions considered here decrease the bulk modulus (B) and Poisson's ratio (ν) of bcc Fe. The complex composition dependence of the C(44) single-crystal elastic constant is reflected in the polycrystalline shear modulus (G), Young's modulus (E), and Debye temperature (Θ). The polycrystalline anisotropy of bcc Fe is increased by all additions, and Al, Si, Ni, and Rh yield the largest alloying effects.