arXiv subjects

Ioannis Deretzis

Publications and source records attributed to Ioannis Deretzis.

14 recordsLinked to original sources

arXiv2026

Molecular Dynamics Study of Defect Evolution Mechanisms in 3C-SiC for Quantum Technologies

The migration of point defects and formation of spin defects in 3C-SiC were investigated using molecular dynamics simulations, with migration barriers obtained from Nudged Elastic Band (NEB) calculations and finite temperature diffusivities evaluated using both mean square displacement (MSD) and jump frequency approaches. While both methods reproduce Arrhenius behavior, the jump frequency formulation exhibits improved statistical stability. Activation energies of 2.12~eV for carbon vacancies and 0.88~eV for carbon interstitials are obtained, consistent with literature. The resulting mobility hierarchy governs defect evolution and complex formations. Interstitial vacancy recombination competes with vacancy aggregation into divacancies, influencing the stabilization of spin active defect centers. The study also provides a consistent framework for diffusion analysis in atomistic simulations.

cond-mat.mtrl-sci↗

arXiv2025

First-Principles Investigation of Surface-Induced Effects on the Properties of Divacancy Qubits in 3C-SiC

Neutral silicon-carbon divacancy (V$_{Si}$V$_{C}$) in cubic silicon carbide (3C-SiC) is a promising class of point defects for quantum technologies based on active crystalline centers. Within the theoretical framework of spin-polarized Density Functional Theory (DFT), this study examines the structural and electronic characteristics of V$_{Si}$V$_{C}$ centers near a hydrogen-terminated Si-rich (001) surface. A (2x1):H reconstructed slab of 628 atoms represents the near-surface environment, with divacancies located at depths ranging from 0.6 to 1.2 nm in basal and axial orientations. The optimized geometries show localized relaxations, and the electronic structure reveals in-gap defect levels in both spin channels. Furthermore, examination of the zero-field splitting (ZFS) tensor demonstrates sensitivity to the orientation of the spin defects and their distance from the surface. The findings of this investigation suggest that surface proximity exerts a substantial influence on the spin Hamiltonian of divacancies, providing insight for the engineering of SiC-based qubits and nanoscale quantum devices.

cond-mat.mtrl-sci↗

arXiv2025

Tailoring nuclear spins order with defects: a Quantum Technology CAD study

The full design of relevant systems for quantum applications, ranging from quantum simulation to sensing, is presented using a combination of atomistic methods. A prototypical system features a two-dimensional ordered distribution of spins interacting with out-of-plane spin drivers/probes. It could be realized in wide-bandgap semiconductors through open-volume point defects and functionalized surfaces with low Miller indexes. We study the case of defect electron spins (driver / probe) interacting via hyperfine coupling with $S=1/2$ nuclear spins of H atoms chemisorbed onto \hkl(001) and \hkl(111) 3C-SiC surfaces. We simulate the system fabrication processes with super lattice kinetic Monte Carlo, demonstrating that epitaxial growth under time-dependent conditions is a viable method for achieving controlled abundance or depletion of near-surface point defects. Quantum features are evaluated by means of extensive numerical analysis at a full quantum mechanical level based on calibrated models of interacting spin systems. This analysis includes both stationary (relative stability of ordered states) and time-dependent (protocols) conditions, achieved varying the model parameters (in our case the atomic structure and the external field). We identify a rich scenario of metastable spin-waves in the quantum simulation setting. The interaction between protocols and variable system configurations could hinder the effectiveness of the preparation/measurement phases.

quant-ph↗

arXiv2024

Stability and decoherence analysis of the silicon vacancy in 3C-SiC

We study the silicon vacancy in 3C SiC as a color center of interest in the field of Quantum Technologies, focusing on its magnetic interaction with the SiC nuclear spin bath containing Si29 and C13 nuclei in their natural isotopic concentration. We calculate the system energetic and magnetic properties with ab initio methods based on the Density Functional Theory, identifying the neutral charge state of the silicon vacancy as the most favorable for p doped 3C SiC systems. We thereon evaluate the Free Induction Decay and the Hahn echo sequence on the electron spin interacting with the nuclear spin bath. Here, the Electron Spin Echo Envelope Modulation phenomenon, due to single nuclear spin flipping processes, and the overall decay are highlighted in the context of the Cluster Correlation Expansion theory. We find a non exponential coherence decay, which is a typical feature of solid state qubits subjected to low frequency 1/f noise from the environment.

cond-mat.mtrl-sci↗

arXiv2024

Laser Annealed SiO2/Si1-xGex Scaffolds for Nanoscaled Devices, Synergy of Experiment and Computation

Ultraviolet nanosecond laser annealing (UV-NLA) proves to be an important technique, particularly when tightly controlled heating and melting are necessary. In the realm of semiconductor technologies, the significance of nanosecond laser annealing (NLA) grows in tandem with the escalating intricacy of integration schemes in nano-scaled devices. Silicon-germanium alloys have been studied for decades for their compatibility with silicon devices. Indeed, they enable the manipulation of properties like strain, carrier mobilities and bandgap. In this framework, they can for instance boost the performances of p-type MOSFETs but also enable near infra-red absorption and emission for applications in photo-detection and photonics. Laser melting on such type of layers, however results, up to now, in the development of extended defects and poor control over layer morphology and homogeneity. In our study, we investigate the laser melting of ~700 nm thick relaxed silicon-germanium samples coated with SiO2 nano-arrays, observing the resulting material to maintain an unaltered lattice. We found the geometrical parameters of the silicon oxide having an impact on the thermal budget samples see, influencing melt threshold, melt depth and germanium distribution.

cond-mat.mes-hall↗

arXiv2024

Local Coordination Modulates the Reflectivity of Liquefied Si-Ge Alloys

The properties of liquid Si-Ge binary systems at melting conditions deviate from those expected by the ideal alloy approximation. Particularly, a non-linear dependence of the dielectric functions occurs with the reflectivity of liquid Si-Ge reaching a maximum at 50\% Ge content, being 10\% higher than in pure Si or Ge. Using \textit{ab initio} methodologies, we modelled liquefied Si-Ge alloys, unveiling very high coordination numbers and poor symmetry in the first coordination shell with respect to Si and Ge, related to different bonding properties. We simulated optical functions, quantitatively replicating the aforementioned reflectivity trend and we highlighted a direct relationship between atomic structure and optical properties, indicating that the unusual optics arises from Si-Ge higher local coordination characterized by low symmetry. We forecast further implications for the overall class of these alloys. These findings expand our comprehension of liquefied semiconductors and are essential for implementing controlled laser melting procedures to highly dope these materials for advanced transistors, superconductors, sensors and plasmonic devices.

cond-mat.mtrl-sci↗

arXiv2023

Impact of surface reflectivity on the ultra-fast laser melting of silicon-germanium alloys

Ultraviolet nanosecond laser annealing (LA) is a powerful tool where strongly confined heating and melting are desirable. In semiconductor technologies the importance of LA increases with the increasing complexity of the proposed integration schemes. Optimizing the LA process along with the experimental design is challenging, especially when complex 3D nanostructured systems with various shapes and phases are involved. Within this context, reliable simulations of laser melting are required for optimizing the process parameters while reducing the number of experimental tests. This gives rise to a virtual Design of Experiments (DoE). $Si_{1-x}Ge_{x}$ alloys are nowadays used for their compatibility with silicon devices enabling to engineer properties such as strain, carrier mobilities and bandgap. In this work, the laser melting process of relaxed and strained $Si_{1-x}Ge_{x}$ is simulated with a finite element method / phase field approach. Particularly, we calibrated the dielectric functions of the alloy for its crystalline and liquid phase using experimental data. We highlighted the importance of reproducing the exact reflectivity of the interface between air and the material in its different aggregation states, to correctly mimic the process. We indirectly discovered intriguing features on the optical behavior of melt silicon-germanium.

cond-mat.mes-hall↗

arXiv2023

Atomistic insights into ultrafast SiGe nanoprocessing

Controlling ultrafast material transformations with atomic precision is essential for future nanotechnology. Pulsed laser annealing (LA), inducing extremely rapid and localized phase transitions, is a powerful way to achieve this, but it requires careful optimization together with the appropriate system design. We present a multiscale LA computational framework able to simulate atom-by-atom the highly out-of-equilibrium kinetics of a material as it interacts with the laser, including effects of structural disorder. By seamlessly coupling a macroscale continuum solver to a nanoscale super-lattice Kinetic Monte Carlo code, this method overcomes the limits of state-of-the-art continuum-based tools. We exploit it to investigate nontrivial changes in composition, morphology and quality of laser-annealed SiGe alloys. Validations against experiments and phase-field simulations, as well as advanced applications to strained, defected, nanostructured and confined SiGe are presented, highlighting the importance of a multiscale atomistic-continuum approach. Current applicability and potential generalization routes are finally discussed.

physics.comp-ph↗

arXiv2021

Comparing different solutions for testing resistive defects in low-power SRAMs

Low-power SRAM architectures are especially sensitive to many types of defects that may occur during manufacturing. Among these, resistive defects can appear. This paper analyzes some types of such defects that may impair the device functionalities in subtle ways, depending on the defect characteristics, and that may not be directly or easily detectable by traditional test methods, such as March algorithms. We analyze different methods to test such defects and discuss them in terms of complexity and test time.

cs.AR↗

arXiv2020

Electron trapping at SiO2/4H-SiC interface probed by transient capacitance measurements and atomic resolution chemical analysis

Studying the electrical and structural properties of the interface of the gate oxide (SiO2) with silicon carbide (4H-SiC) is a fundamental topic, with important implications for understanding and optimizing the performances of metal-oxide-semiconductor field effect transistor (MOSFETs). In this paper, near interface oxide traps (NIOTs) in lateral 4H-SiC MOSFETs were investigated combining transient gate capacitance measurements (C-t) and state of the art scanning transmission electron microscopy in electron energy loss spectroscopy (STEM-EELS) with sub-nm resolution. The C-t measurements as a function of temperature indicated that the effective NIOTs discharge time is temperature independent and electrons from NIOTs are emitted toward the semiconductor via-tunnelling. The NIOTs discharge time was modelled taking into account also the interface state density in a tunnelling relaxation model and it allowed to locate traps within a tunnelling distance up to 1.3nm from the SiO2/4H-SiC interface. On the other hand, sub-nm resolution STEM-EELS revealed the presence of a Non-Abrupt (NA) SiO2/4H-SiC interface. The NA interface shows the re-arrangement of the carbon atoms in a sub-stoichiometric SiOx matrix. A mixed sp2/sp3 carbon hybridization in the NA interface region suggests that the interfacial carbon atoms have lost their tetrahedral SiC coordination.

physics.app-ph↗

arXiv2008

Bias-driven local density of states alterations and transport in ballistic molecular devices

We study dynamic nonequilibrium electron charging phenomena in ballistic molecular devices at room temperature that compromise their response to bias and whose nature is evidently distinguishable from static Schottky-type potential barriers. Using various metallic/semiconducting carbon nanotubes and alkane dithiol molecules as active parts of a molecular bridge, we perform self-consistent quantum transport calculations under the nonequilibrium Green's function formalism coupled to a three-dimensional Poisson solver for a mutual description of chemistry and electrostatics. Our results sketch a particular tracking relationship between the device's local density of states and the contact electrochemical potentials that can effectively condition the conduction process by altering the electronic structure of the molecular system. Such change is unassociated to electronic/phononic scattering effects while its extent is highly correlated to the conducting character of the system, giving rise to an increase of the intrinsic resistance of molecules with a semiconducting character and a symmetric mass-center disposition.

cond-mat.mes-hall↗

arXiv2007

Nonequilibrium electron charging in carbon-nanotube-based molecular bridges

We evidence the importance of electron charging under nonequilibrium conditions for carbon-nanotube-based molecular bridges, using a self-consistent Green's function method with an extended Huckel Hamiltonian and a three-dimensional Poisson solver. Our analysis demonstrates that such feature is highly dependent on the chirality of the carbon nanotube as well as on the type of the contact metal, conditioning in a nongeneralized way the system's conduction mechanism. Based on its impact on transport, we argue that self-consistency is essential for the current-voltage calculations of semiconducting nanotubes, whereas less significant in the case of metallic ones.

cond-mat.mes-hall↗

arXiv2007

Phonon Driven Nonlinear Electrical Behavior in Molecular Devices

Electronic transport in a model molecular device coupled to local phonon modes is theoretically analyzed. The method allows for obtaining an accurate approximation of the system's quantum state irrespective of the electron and phonon energy scales. Nonlinear electrical features emerge from the calculated current-voltage characteristics. The quantum corrections with respect to the adiabatic limit characterize the transport scenario, and the polaronic reduction of the effective device-lead coupling plays a fundamental role in the unusual electrical features.

cond-mat.mes-hall↗

arXiv2006

Role of contact bonding on electronic transport in metal-carbon nanotube-metal systems

We have investigated the effects of the interfacial bond arrangement on the electronic transport features of metal-nanotube-metal systems. The transport properties of finite, defect-free armchair and zigzag single-walled carbon nanotubes attached to Au(111) metallic contacts have been calculated by means of the non-equilibrium Green functional formalism with the Tight-Binding and the Extended Huckel Hamiltonians. Our calculations show that the electrode material is not the only factor which rules contact transparency. Indeed, for the same electrode, but changing nanotube helicities, we have observed an overall complex behaviour of the transmission spectra due to band mixing and interference. The comparison of the two models shows that the Tight Binding approach fails to give a satisfactory representation of the transmission function when a more accurate description of the C-C and Au-C chemical bonds has to be considered. We have furthermore examined the effect of interface geometry variance on conduction and found that contact-nanotube distance has a significant impact, while contact-nanotube symmetry plays a marginal, yet evident role.

cond-mat.mtrl-sci↗