STM and DFT study on formation and characterization of Ba-incorporated phases on a Ge(001) surface

We characterize the incorporation of Ba adatoms into the Ge(001) surface, resulting in the formation of one-dimensional structures with an internal 2×3 periodicity, after the deposition of Ba atoms at 970 K or at room temperature followed by a 770 K anneal. Scanning tunneling microscopy (STM) data were compared with theoretically simulated STM images generated by density functional theory electronic structure calculations. Excellent agreement between experiment and simulation was found when using an adopted structural model that assumes partial removal of the surface Ge dimers in the [1–10] surface direction and subsequent addition of a single Ba atom to the substrate second layer. Structural assignments for a number of defects observed within regions of the 2×3 reconstruction were also obtained

Higher order reconstructions of the Ge(001) surface induced by a Ba layer

Structural properties of Ba-induced reconstructions on a Ge(001) surface, based on atomic-resolution ultra high-vacuum scanning tunneling microscopy measurements, are discussed. It is shown that while the Ba - Ge layer, which fully covers the surface, is dominated by a phase with an internal 2 × 3 periodicity, it also includes portions of higher order 2 × 6 and 4 × 3 surface reconstructions, always accompanied by 1D protrusions embedded into the dominating phase. Modelling the observed higher order structures, using the elementary cell of the 2 × 3 phase calculated within the density functional theory, is shown to reproduce the experimental data very well. As such the higher order reconstructions can be treated as local defects of the dominating 2 × 3 phase

Initial growth of Ba on Ge(001): An STM and DFT study

An ordered alkaline-earth submonolayer on a clean Si(001) surface provides a template for growth of the atomically sharp, crystalline Si-oxide interface that is ubiquitous in the semiconductor device industry. It has been suggested that submonolayers of Sr or Ba on Ge(001) could play a similar role as on structurally identical Si(001), overcoming known limitations of the Ge(001) substrate such as amorphization of its oxidation layers. In this paper the initial stage of the Ba oxidation process, i.e., adsorption and organization of Ba atoms on the Ge(001) surface as a function of temperature (270−770 K) for coverage 1.0 monolayer (ML) and 0.15−0.4 ML, is studied using scanning tunneling microscopy (STM) and density functional theory (DFT). Three types of features have been identified on the Ba-covered Ge(001) surface. They originate from isolated Ba adatoms, isolated Ba ad-dimers, and the Ba ad-dimers assembled into short-range, randomly distributed chains that run across the Ge dimer rows. We find from both STM measurements and DFT calculations that the latter is the dominant structure on Ge(001) with increasing coverage

Ba termination of Ge(001) studied with STM

We use controlled annealing to tune the interfacial properties of a sub-monolayer and monolayer coverages of Ba atoms deposited on Ge(001), enabling the generation of either of two fundamentally distinct interfacial phases, as revealed by scanning tunneling microscopy. Firstly we identify the two key structural phases associated with this adsorption system, namely on-top adsorption and surface alloy formation, by performing a deposition and annealing experiment at a coverage low enough (∼0.15 ML) such that isolated Ba-related features can be individually resolved. Subsequently we investigate the monolayer coverage case, of interest for passivation schemes of future Ge based devices, for which we find that thermal evaporation of Ba onto a Ge (001) surface at room temperature results in on-top adsorption. This separation (lack of intermixing) between Ba and Ge layers is retained through successive annealing steps to temperatures of 470, 570, 670 and 770 K although a gradual ordering of the Ba layer is observed at 570 K and above, accompanied by a decrease in Ba layer density. Annealing above 770 K produces the 2D surface alloy phase accompanied by strain relief through monolayer height trench formation. An annealing temperature of 1070 K sees a further change in surface morphology but retention of the 2D surface alloy characteristic. These results are discussed in view of their possible implications for future semiconductor integrated circuit technology

Interface and nanostructure evolution of Cobalt Germanides on Ge(001)

Cobalt germanide (CoxGey) is a candidate system for low resistance contact modules in future Ge devices in Si-based micro- and nanoelectronics. In this paper we present a detailed structural, morphological, and compositional study on CoxGey formation on Ge(001) at room temperature metal deposition and subsequent annealing. Scanning tunnelling microscopy and low energy electron diffraction clearly demonstrate that room temperature deposition of approximately four monolayers of Co on Ge(001) results in the Volmer Weber growth mode, while subsequent thermal annealing leads to the formation of a Co-germanide continuous wetting layer which evolves gradually towards the growth of elongated CoxGey nanostructures. Two types of CoxGey nanostructures, namely flattop- and ridge-type, were observed and a systematic study on their evolution as a function of temperature is presented. Additional transmission electron microscopy and x-ray photoemission spectroscopy measurements allowed us to monitor the reaction between Co and Ge in the formation process of the CoxGey continuous wetting layer as well as the CoxGey nanostructures