Papers by Author: R. Jones

Abstract: Vacancies and interstitials in semiconductors play a fundamental role in both high temperature diffusion and low temperature radiation and implantation damage. In Ge, a seri- ous contender material for high-speed electronics applications, vacancies have historically been believed to dominate most diffusion related phenomena such as self-diffusivity or impurity mi- gration. This is to be contrasted with silicon, where self-interstitials also play decisive roles, despite the similarities in the chemical nature of both materials. We report on density func- tional calculations of the formation and properties of vacancy-donor complexes in germanium. We predict that most vacancy-donor aggregates are deep acceptors, and together with their high solubilities, we conclude that they strongly contribute for inhibiting donor activation levels in germanium.

Abstract: In this paper we investigate the formation of interstitial nitrogen trimers N3 which have been suggested as a fast-diffusing species in silicon recently. Out-diffusion profiles of nitro- gen show the involvement of at least two independent nitrogen related defects in the diffusion process depending on the nitrogen concentration at different depths of the sample. When the nitrogen concentration is small it is proposed that nitrogen trimers are formed in a two step process. We present the structural properties of such a defect using density functional theory and examine the energetics of the two proposed reactions leading to the formation of N3.

Abstract: Recently, the interaction of copper with dislocations in p-type Si/SiGe/Si structures has been investigated experimentally and a new dislocation related DLTS-level at Ev +0.32 eV was detected after intentional contamination with copper. To determine the origin of this newly detected level, in this work we present first density functional calculations of substitutional copper at 90◦ and 30◦ partial dislocations in silicon. Defect–dislocation binding energies are determined and electrical gap levels are calculated and compared with the experimental data. As a result, the observed level at Ev + 0.32 eV is tentatively assigned to the single acceptor level of substitutional copper at the dislocation.

Abstract: The properties of point defects introduced by low temperature electron irradiation of germanium are investigated by first-principles modeling. Close Frenkel pairs, including the metastable fourfold coordinated defect, are modelled and their stability is discussed. It is found that damage evolution upon annealing below room temperature can be consistently explained with the formation of correlated interstitial-vacancy pairs if the charge-dependent properties of the vacancy and self-interstitial are taken into account. We propose that Frenkel pairs can trap up to two electrons and are responsible for conductivity loss in n-type Ge at low temperatures.

Abstract: Oxygen precipitation in Si is a complex set of processes which has been studied over many years. Here we review theoretical work relating to the precipitation process. At temperatures around 450°C oxygen atoms become mobile and form a family of thermal double donors. The structure of these defects and the origin of their electrical activity is discussed. At temperature around 650°C these donors disappear and there is a growth of SiO2 precipitates along with rod like defects which are extended defects involving Si interstitials. At higher temperatures these collapse into dislocation loops. The structure and electrical properties of the rod like defect are described and compared with those of dislocations.

Abstract: The interstitial carbon impurity (CI) vibrational modes in monocrystalline Si-rich SiGe were investigated by Fourier Transform Infra Red spectroscopy and density functional modelling. The two absorption bands of CI are found to be close to those in silicon, but show shifts in opposite directions with increasing Ge content. The transversal mode band at 932 cm-1 shifts slightly to the high frequency side, while the longitudinal mode at 922 cm-1 suffers a pronounced red-shift. Each Ci-related band is found to consist of two components. An annealing of CI in Si1-xGex occures in two stage. During the first stage (210-250 K) the main components of bands anneals and revealed components grow in intensity. At T>250 K all components disappear. Two component structure of bands is suppose most likely correspond to different combinations of Si and Ge atoms in the neighbourhood of the carbon atom. The interstitial carbon defect was modelled by a supercell density-functional pseudopotential method (AIMPRO) for alloys with 4.69% Ge concentration. From energetics, it has been found that each Ge-C bond costs at least 0.4 eV in excess of a Si-C bond. However, structures where Ge atoms are second neighbors to the C atom are marginally bound, and may explain the two-component band structure in the absorption measurements. The vibrational mode frequencies taken from several randomly generated SiGe cells produce the observed opposite shifts for the transverse and longitudinal modes.

Abstract: Under forward bias bipolar 4H- and 6H-SiC devices are known to degrade rapidly through stacking fault formation and expansion in the basal plane. It is believed that the ob- served rapid stacking fault growth is due to a recombination-enhanced dislocation glide (REDG) mechanism at the bordering partial dislocations. This degradation phenomenon has generated considerable interest in the involved dislocations — in particular in their atomic and electronic structure, but also in the mechanisms of their glide motion. Fortunately, nowadays advances in computing power and in theoretical methodology allow the ab initio based modelling of some aspects of the problem. This paper therefore gives a brief review of recent activities in this field, and further discusses some general problems of ab initio based modelling of dislocations in compound semiconductors.

Abstract: The influence of Ge content on the local vibrational mode of substitutional carbon in Si-rich Si1-xGex single crystals has been investigated by infrared Fourier-transform spectroscopy and ab initio modeling methods. Czochralski-grown Si1-xGex samples doped with boron and carbon have been studied. The Ge fractional content was varied from x=0.004 to x=0.044. To reveal the CS-related absorption band in the Si1-xGex the difference spectra between carbon-lean and carbon-reach Si1-xGex samples with the same Ge content were studied. We have found that the CS-related absorption band in the Si1-xGex alloys red-shifts and broadens with increasing Ge content. It has been found that at x0.015 the CS absorption band consists of two overlapping lines corresponding to different combinations of Si and Ge atoms neighboring the CS atom. The calculations show that substitutional carbon atoms avoid Ge ligand atoms, and should be found in Si-rich regions. These results also reveal that the softening of the CS mode frequency arises from the SiGe volumic expansion.

Abstract: The donor and acceptor levels of defects in Ge as well as in Si are found using a local density functional method applied to large H-terminated defective clusters. The surfaces of the clusters are modified so that their band gaps are aligned with experimental values. It is shown that the resulting energies of the first donor and acceptor levels are within about 0.2 eV of the experimental values.