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Closing the gap between experiments and simulations in the investigation of high-pressure silicon phase transitions calls for advanced, new-generation modeling approaches. By exploiting massive parallelization, we here provide molecular dynamics (MD) simulations of Si nanoindentation based on the Gaussian Approximation Potential (GAP). Results are analyzed by exploiting a customized Neural Network Phase Recognition (NN-PR) approach, helping to shed light on the phase transitions occurring during the simulations. Our results show that GAP provides a realistic description of silicon phase transitions. With the support of NN-PR method, the formation mechanism and stability of high-pressure phases are comprehensively studied. Additionally, we also show how simulations based on the less demanding and widely-used Tersoff potential are still useful to investigate the role played by the indenter tip modeling. However, high-pressure phases obtained with GAP are more consistent with observations made in nanoindentation experiments, removing a spurious phase that is shown by Tersoff simulations. This behavior is explained on the base of relative phase stability with comparison with Density Functional Theory (DFT) calculations. This work provides insight into the application of state-of-the-art Machine Learning (ML) methods on nanoindentation simulations, enabling further understanding of the phase transition mechanisms in silicon.

The indirect electronic bandgap is the Achille’s heel of Silicon, hindering monolithic integration of lasers for Silicon photonics. Metastable hexagonal polytypes of SiGe are very promising to achieve the direct gap within the Si technology. The main approaches to get these hexagonal polytypes and particularly the hexagonal diamond (2H) phase are discussed. The best quality of 2H Si and Ge has been obtained by exploiting core/shell nanowires [1]: a wurtzite GaAs/P core provides the crystallographic template for the Si/Ge hexagonal shell and together with the lower surface energy of the hexagonal phases allows his epitaxial growth [2]. We will discuss the main problems of this approach from a theoretical perspective, particularly focusing on crystalline defects affecting the hexagonal Si/Ge nanowires (Fig. 1). Then, pressure induced phase transitions in Si and Ge will be presented, focusing on the multiscale modelling of nanoindentation process. In this contest, results obtained with unique methods and novel tools, such as solid-state nudge elastic band (NEB) and machine learning Interatomic potentials, will be also presented [3]. Finally, 2D -hexagonal inclusions in Si and Ge will be discussed. Classically, these would be extended crystalline defects in the cubic phase of Si and Ge, but we will show how these defects could be exploited to form quantum wells with direct gap, potentially very interesting for quantum and optoelectronic applications. [1] E. Fadaly et al., Nano Lett. 2021, 21, 8, 3619–3625. [2] E. Scalise et al., Appl. Surf. Science 2021, 545, 148948. [3] G. Ge et al., ACTA MATERIALIA, 263(15 January 2024) [10.1016/j.actamat.2023.119465]

Heteroepitaxial films of Ge on Si(001) are receiving wide attention due to several possible applications in micro- and opto-electronics. Understanding the dynamic behavior of linear defects, such as dislocations, is key. They are unavoidably present in such systems due to the lattice mismatch between the two materials, and can directly influence devices performances. It has been experimentally demonstrated more than fifteen years ago that a suitable choice of the growth parameters allows for the formation of a nicely ordered net of 90 ∘ dislocations at the Ge/Si interface, improving the overall film quality and strain relaxation uniformity. Atomic-scale details on the set of mechanisms leading to such an outcome are however still missing. Here we present a set of classical molecular dynamics simulations shedding light on the full set of microscopic processes driving to the experimentally observed array of linear defects. This includes simple gliding of 60 ∘ dislocations and vacancy-promoted climbing and gliding. The importance of the particular experimental conditions, involving a low-temperature stage followed by an increase in temperature, is highlighted.

The crossing of stacking faults (SFs) (namely dislocation forests) in 3C-SiC is experimentally probed to cause detrimental effects on the electronic properties of the layer. By means of classical molecular dynamics simulations, for the first time the evolution of two crossing partial dislocation loops is shown, revealing the mechanism that leads to the formation of a complex defect at their intersection. The obtained atomistic structure is then further refined by ab initio calculations, revealing that this defect does not cause defect states within the gap of the pristine material. The case of the intersection of two double-dislocation loops, that is, involving double SFs, in the hypothesis that the evolution follows the same mechanism found for single-dislocation loops is also investigated. Contrary to the single-plane intersection, the simulations reveal that the junction formed by double-dislocation loops does cause intragap states, thus suggesting detrimental effects on the electronic properties of the 3C-SiC layers.

In this paper, we address the unique nature of fully textured, high surface-to-volume 3C-SiC films, as produced by intrinsic growth anisotropy, in turn generated by the high velocity of the stacking fault growth front in two-dimensional (111) platelets. Structural interpretation of high resolution scanning electron microscopy and transmission electron microscopy data is carried out for samples grown in a hot-wall low-pressure chemical vapour deposition reactor with trichlorosilane and ethylene precursors, under suitable deposition conditions. By correlating the morphology and the X-ray diffraction analysis we also point out that twinning along (111) planes is very frequent in such materials, which changes the free-platelet configuration.

In this review paper, several new approaches about the 3C‐SiC growth are been presented. In fact, despite the long research activity on 3C‐SiC, no devices with good electrical characteristics have been obtained due to the high defect density and high level of stress. To overcome these problems, two different approaches have been used in the last years. From one side, several compliance substrates have been used to try to reduce both the defects and stress, while from another side, the first bulk growth has been performed to try to improve the quality of this material with respect to the heteroepitaxial one. From all these studies, a new understanding of the material defects has been obtained, as well as regarding all the interactions between defects and several growth parameters. This new knowledge will be the basis to solve the main issue of the 3C‐SiC growth and reach the goal to obtain a material with low defects and low stress that would allow for realizing devices with extremely interesting characteristics.

In this paper, a novel approach is presented to tailor the stress properties of diamond thin films via boron doping and micro-fabrication of bridges using focused ion beam milling. The experimental data, based on detailed confocal micro-Raman investigations, are supported and interpreted through finite element method calculations of the stress distribution at mechanical equilibrium. These results indicate that appropriate design of microbridge geometries, together with boron doping, would allow the material stress to be largely enhanced or diminished compared to non-patterned thin films. Our approach, together with a deterministic incorporation and positioning of diamond color centers, may open novel opportunities to tailor the optical and spin properties of diamond-based quantum devices through stress engineering.

In this work, the annihilation mechanism of stacking faults (SFs) in epitaxial 3C-SiC layers grown on Si(001) substrates is studied by molecular dynamics (MD) simulations. The evolution of SFs located in the crossing (1̄11) and (11̄1) glide planes is considered. This evolution is determined by the interaction of 30° leading partial dislocations (PDs) limiting the stacking faults under the slightly compressive (∼0.45%) strain condition during the 3C-SiC layer growth. It is characterized in key terms: the distance between the PDs and the mutual orientation of their Burgers vectors. Two SF annihilation scenarios are revealed. In the first scenario, two PDs with opposite screw components of Burgers vectors, leading the SFs located in the (1̄11) and (11̄1) planes, are close enough (∼15 nm or less) and attract each other. As a result, the propagation of both SFs is suppressedviathe formation of a Lomer-Cottrell lock at their intersection. In the second scenario, two PDs are far away one from the other (beyond ∼15 nm) and do not interact, or they repulse each other having equal screw components of their Burgers vectors. In this case, the propagation of only one of the SFs is suppressed. Obtained results explain the mechanism of SF annihilation and formation of SF intersection patterns experimentally observed by TEM investigations. They will provide important implications for the elaboration of advanced methods for the reduction of SF concentrations in epitaxial 3C-SiC layers on Si substrates.

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Recently synthesized hexagonal group IV materials are a promising platform to realize efficient light emission that is closely integrated with electronics. A high crystal quality is essential to assess the intrinsic electronic and optical properties of these materials unaffected by structural defects. Here, we identify a previously unknown partial planar defect in materials with a type I3 basal stacking fault and investigate its structural and electronic properties. Electron microscopy and atomistic modeling are used to reconstruct and visualize this stacking fault and its terminating dislocations in the crystal. From band structure calculations coupled to photoluminescence measurements, we conclude that the I3 defect does not create states within the hex-Ge and hex-Si band gap. Therefore, the defect is not detrimental to the optoelectronic properties of the hex-SiGe materials family. Finally, highlighting the properties of this defect can be of great interest to the community of hex-III-Ns, where this defect is also present.

The metastable hexagonal-diamond phase of Si and Ge (and of SiGe alloys) displays superior optical properties with respect to the cubic-diamond one. Based on first-principle calculations we show that the surface energy of the typical facets exposed in Si and Ge nanowires is lower in the hexagonal-diamond phase than in the cubic one. By exploiting a synergic approach based also on a recent state-of-the-art interatomic potential and on a simple geometrical model, we investigate the relative stability of nanowires in the two phases up to few tens of nm in radius, highlighting the surface-related driving force and discussing its relevance in recent experiments. We also explore the stability of Si and Ge core-shell nanowires with hexagonal cores (made of GaP for Si nanowires, of GaAs for Ge nanowires). In this case, the stability of the hexagonal shell over the cubic one is also favored by the energy cost associated with the interface linking the two phases. Interestingly, our calculations indicate a critical radius of the hexagonal shell much lower than the one reported in recent experiments, indicating the presence of a large kinetic barrier allowing for the enlargement of the wire in a metastable phase.

The presence of extended bi-dimensional defects is one of the key issues that hinder the use of wide band-gap materials hetero-epitaxially grown on silicon. In this work, we investigate, by STEM measurements and molecular dynamic simulations, the structure of two of the most important extended defect affecting the properties of cubic silicon carbide, 3C-SiC, hetero-epitaxially grown on (001) silicon substrates: (1) stacking faults (SFs) with their bounding threading dislocation arms, even along with unusual directions, and (2) inverted domain boundaries (IDBs). We found that these two defects are strictly correlated: IDBs lying in {111} planes are intrinsically coupled to one or more SFs. Moreover, we observed that threading partial dislocations (PDs), limiting the SFs, appear to have non-conventional line directions, such as [112], [123], and [134]. Molecular dynamics simulations show that [110] and [112] directions allow for stable dislocation structures, while in the unusual [123] and [134] directions, the PDs are composed of zig-zag dislocation lines in the [112] and [110] directions.

3C-SiC epitaxially grown on Si displays a large wealth of extended defects. In particular, single, double and triple stacking faults (SFs) are observed to coexist in several experiments. Overabundance of defects has so far limited the exploitation of 3C-SiC/Si for power electronics, in spite of its several ideal properties (mainly in terms of the wide gap, high breakdown fields and thermal properties) and the possibility of direct integration in the Si technology. Here we use a multiscale approach, based on both classical molecular dynamics (MD) simulations and first-principles calculations, for the in-depth investigation of the origin, nature and properties of most common 3C-SiC/Si(001) extended defects. Our MD simulations reveal a natural path for the formation of partial dislocation complexes terminating both double and triple SFs. The MD results are used as an input for superior DFT calculations, allowing us to better determine the core structure and to investigate electronic properties. It turns out that the partial dislocation complexes terminating double and triple SFs are responsible for the introduction of electronic states significantly filling the band gap. On the other hand, individual partial dislocations terminating single SFs only induce states very close to the gap edge. We conclude that partial dislocation complexes, in particular the most abundant triple ones, are killer defects in terms of favoring leakage currents. Suggestions coming from theory/simulations for devising a strategy to lower their occurrence are discussed.