arXiv subjects

George Alexandru Nemnes

Publications and source records attributed to George Alexandru Nemnes.

At least 19 recordsLinked to original sources

arXiv2026

Impact of interface defects on the band alignment and performance of TiO$_2$/MAPI/Cu$_2$O perovskite solar cells

Optimizing the interfaces in perovskite solar cells (PSCs) is essential for enhancing their performance, improving their stability, and making them commercially viable for large-scale deployment in solar energy harvesting applications. Point defects, like vacancies, have a dual role, as they can inherently provide a proper doping, but they can also reduce the collected current by trap-assisted recombination. Moreover, they can play an active role in ion migration and degradation. Using ab initio density functional theory (DFT) calculations we investigate the changes in the band alignment induced by interfacial vacancy defects in a TiO$_2$/MAPI/Cu$_2$O based PSC. Depending on the type of the vacancy (Ti, Cu, O, Pb, I) in the oxide and perovskite materials, additional doping is superimposed on the already existing background. Their effect on the performance of the PSCs becomes visible, as shown by SCAPS simulations. The most significant impact is observed for $p$ type doping of TiO$_2$ and $n$ type doping of Cu$_2$O, while the effective doping of the perovskite layer affects one of the two interfaces. We discuss these results based on modifications of the band structure near the active interfaces and provide further insights concerning the optimization of electron and hole collection.

cond-mat.mtrl-sci↗

arXiv2026

The use of the output states generated by the broadcasting of entanglement in quantum teleportation

In this article, we find a theorem that gives a relation between the maximal fidelity of teleportation and the concurrence of the inseparable $X$ state used as a quantum channel in this process. Furthermore, we evaluate the concurrence of the output states generated by the local and nonlocal asymmetric broadcasting of entanglement and prove that the concurrence is greater in the case of nonlocal broadcasting. We analyze the possibility of using the output states obtained by the broadcasting of entanglement as quantum channels in quantum teleportation. We prove, with the help of the above-mentioned theorem, that all the inseparable states given by the local and nonlocal asymmetric broadcasting of entanglement are useful for quantum teleportation. Finally, we show that the maximal fidelity of teleportation is greater in the case when the second scenario is used, i.e., when the quantum channel is generated by the nonlocal asymmetric broadcasting of entanglement.

quant-ph↗

arXiv2023

Mapping confinement potentials and charge densities of interacting quantum systems using conditional generative adversarial networks

Accurate and efficient tools for calculating the ground state properties of interacting quantum systems are essential in the design of nanoelectronic devices. The exact diagonalization method fully accounts for the Coulomb interaction beyond mean field approximations and it is regarded as the gold-standard for few electron systems. However, by increasing the number of instances to be solved, the computational costs become prohibitive and new approaches based on machine learning techniques can provide a significant reduction in computational time and resources, maintaining a reasonable accuracy. Here, we employ {\tt pix2pix}, a general-purpose image-to-image translation method based on conditional generative adversarial network (cGAN), for predicting ground state densities from randomly generated confinement potentials. Other mappings were also investigated, like potentials to non-interacting densities and the translation from non-interacting to interacting densities. The architecture of the cGAN was optimized with respect to the internal parameters of the generator and discriminator. Moreover, the inverse problem of finding the confinement potential given the interacting density can also be approached by the pix2pix mapping, which is an important step in finding near-optimal solutions for confinement potentials.

cond-mat.mes-hall↗

arXiv2023

Effect of pressure on the dynamics of iodine defects in MAPI: An atomistic simulation

The diffusion of iodine defects has been considered the most important degradation mechanism of methylammonium lead iodine (MAPI) in solar cells. The present study demonstrates the importance of the pressure inside this material on the dynamics of iodine defects, using molecular dynamics simulations. It is known that the diffusion coefficient of an iodine vacancy is an order of magnitude higher than that of interstitial iodine. We show that this difference systematically increases with increased tensile strain and that both diffusion coefficients tend to zero when a compressive strain is applied. This result suggests that compression of the MAPI can be a good solution to reduce its degradation rate. %Also, different methods of determining the diffusion coefficient, including mean squared displacement (MSD) and velocity auto-correlation function, are discussed and applied to the case of ${\rm V}_{\rm I}$. Besides, the statistical aspect of deriving the diffusion coefficient from the mean squared displacement (MSD) is discussed in terms of the initial conditions (positions and velocities) of the atoms and the simulation time, considering different seeds of the pseudo-random number generator used in the simulations performed with the LAMMPS software.

cond-mat.mtrl-sci↗

arXiv2022

Capacitive and inductive effects in perovskite solar cells: the different roles of ionic current and ionic charge accumulation

Dynamic hysteresis effects have been long known to occur in the J-V characteristics of perovskite solar cells (PSCs), with the ionic migration being identified as the primary factor. The hysteretic effects impacted early studies by the uncertainty in the evaluation of the power conversion efficiency, while currently, potential links to degradation mechanisms are in the focus. Therefore, understanding ion migration is a central goal, typically addressed by performing a combined large- and small signal analysis. The reported large capacitive and inductive effects created controversies with respect to the underlying mechanisms, yielding essentially two classes of models, one based on large accumulation capacitances and the other based on ionic modulation of the collected current. We introduce here an equivalent circuit model and interpret these phenomena in terms of recombination current modulation, identifying the distinct contributions from ion current and ionic charge accumulations. These contributions to the recombination current are associated with capacitive and inductive effects, respectively, and we corroborate the numerical simulations with electrochemical impedance spectroscopy (EIS) measurements. These show the role of the recombination currents of photogenerated carriers in producing both capacitive and inductive effects as the illumination is varied. Moreover, we provide a bridging point between the two classes of models and suggest a framework of investigation of defect states based on the observed inductive behavior, which would further aid the mitigation of the degradation effects.

cond-mat.mtrl-sci↗

arXiv2019

A ballistic transport model for an artificial neuron

We introduce a model for an artificial neuron which is based on ballistic transport in a multi-terminal device. Unlike standard configurations, the proposed design embeds the synaptic weights into the active region, thus significantly reducing the complexity of the input terminals. This is achieved by defining the basic elements of the ballistic artificial neuron as follows: the input values are set by the incoming wavefunctions amplitudes, while the weights correspond to the scattering matrix elements. Furthermore, the output value of the activation function of the artificial neuron is given by the transmission function. By tuning the gate voltage, the scattering potential and, consequently, the weights are changed so that the value of the transmission function gets closer to the target output, which is essential in the training process of artificial neural networks. Thus, we provide here the modus operandi of a ballistic artificial neuron.

physics.app-ph↗

arXiv2019

Graphene bandgap induced by ferroelectric Pca2$_1$ HfO$_2$ substrate: a first-principles study

The electronic properties of graphene on top of ferroelectric HfO$_2$ substrates in orthorhombic phase with space group Pca2$_1$ are investigated using density functional theory calculations. The space group Pca2$_1$ was recently identified as one of the two potential candidates for ferroelectricity in hafnia, with the polarization direction oriented along [001] direction. Our results indicate the appearance of sizable energy gaps in graphene induced by the HfO$_2$ substrate, as a consequence of orbital hybridization and locally deformed graphene structure. The gap sizes depend on the type of the HfO$_2$ terminations interacting with graphene, showing larger gaps for oxygen terminated slabs compared to hafnium terminated ones. These observations may prove to be highly significant for the development of graphene based field effect transistors using high-k dielectrics.

cond-mat.mes-hall↗

arXiv2019

The hysteresis-free behavior of perovskite solar cells from the perspective of the measurement conditions

We investigate in how far the hysteresis-free behavior of perovskite solar cells can be reproduced using particular pre-conditioning and measurement conditions. As there are currently more and more reports of perovskite solar cells without J-V hysteresis it is crucial to distinguish between genuine performance improvements and measurement artifacts. We focus on two of the parameters that influence the dynamic J-V scans, namely the bias scan rate and and the bias poling voltage, and point out measurement conditions for achieving a hysteresis-free behavior. In this context we discuss the suitability of defining a hysteresis index (HI) for the characterization of dynamic J-V scans. Using HI, aging effects are also investigated, establishing a potential connection between the sample degradation and the variation of the maximal hysteresis on one hand, and relaxation time scale of the slow process, on the other hand. Pre-poling induced recombinations effects are identified. In addition, our analysis based on sample pre-biasing reveals potential indication regarding two types of slow processes, with two different relaxation time scales, which provides further insight regarding ionic migration.

physics.app-ph↗

arXiv2018

Reconfigurable quantum logic gates using Rashba controlled spin polarized currents

A reconfigurable logic gate is proposed in a two-dimensional double quantum wire system with a coupling window enabled by a Rashba field. Manipulating the spin states of incoming electrons several quantum logic gates (OR, AND, XOR, CNOT) can be implemented. The logic gate functionality can be switched by tuning the Rashba parameter only. In this context, we investigate suitable configurations of the device region by embedding a quantum point contact located in the coupling region to obtain all four logic gates. The ballistic spin polarized transmission functions are calculated using an effective mass scattering formalism in the framework of a multi-channel, multi-terminal system. Owing its versatility, the proposed logic gate can be integrated in programmable architectures, able to implement both classical and quantum algorithms.

cond-mat.mes-hall↗

arXiv2017

Reversal of thermoelectric current in tubular nanowires

We calculate the charge current generated by a temperature bias between the two ends of a tubular nanowire. We show that in the presence of a transversal magnetic field the current can change sign, i.e., electrons can either flow from the hot to the cold reservoir, or in the opposite direction, when the temperature bias increases. This behavior occurs when the magnetic field is sufficiently strong, such that Landau and snaking states are created, and the energy dispersion is non-monotonic with respect to the longitudinal wave vector. The sign reversal can survive in the presence of impurities. We predict this result for core/shell nanowires, for uniform nanowires with surface states due to the Fermi level pinning, and for topological insulator nanowires.

cond-mat.mes-hall↗

arXiv2017

Normal and inverted hysteresis in perovskite solar cells

Hysteretic effects are investigated in perovskite solar cells in the standard FTO/TiO$_2$/CH$_3$NH$_3$PbI$_{3-x}$Cl$_x$/spiro-OMeTAD/Au configuration. We report normal (NH) and inverted hysteresis (IH) in the J-V characteristics occurring for the same device structure, the behavior strictly depending on the pre-poling bias. NH typically appears at pre-poling biases larger than the open circuit bias, while pronounced IH occurs for negative bias pre-poling. The transition from NH to IH is marked by a intermediate mixed hysteresis behavior characterized by a crossing point in the J-V characteristics. The measured J-V characteristics are explained quantitatively by the dynamic electrical model (DEM). Furthermore, the influence of the bias scan rate on the NH/IH hysteresis is discussed based on the time evolution of the non-linear polarization. Introducing a three step measurement protocol, which includes stabilization, pre-poling and measurement, we put forward the difficulties and possible solutions for a correct PCE evaluation.

cond-mat.mes-hall↗

arXiv2016

Electronic and thermal conduction properties of halogenated porous graphene nanoribbons

In the framework of density functional theory (DFT) calculations we investigate the electronic and thermal properties of porous graphene (PG) structures passivated with halogen atoms as possible candidates for efficient thermoelectric devices. Armchair and zig-zag halogenated PG nanoribbons are analyzed comparatively. The electronic properties are consistent with the expected behavior for the two types of terminations, however with marked influences introduced by the different halogen atoms. Depending on the pore sizes and halogen type pseudo-gaps in the phononic band structure are visible in the low frequency range, which are particularly important for the thermal conduction at low temperatures. The gaps are systematically displaced towards lower energies as the atomic number of the halogen increases. At the same time, the electronic gap decreases, which is also essential for attaining a large figure of merit in a thermoelectric device. This indicates the possibility of tuning both electronic and thermal properties of PG structures by halogen passivation.

cond-mat.mtrl-sci↗

arXiv2016

Dynamic electrical behavior of halide perovskite based solar cells

A dynamic electrical model is introduced to investigate the hysteretic effects in the I-V characteristics of perovskite based solar cells. By making a simple ansatz for the polarization relaxation, our model is able to reproduce qualitatively and quantitatively detailed features of measured I-V characteristics. Pre-poling effects are discussed, pointing out the differences between initially over- and under-polarized samples. In particular, the presence of the current over-shoot observed in the reverse characteristics is correlated with the solar cell pre-conditioning. Furthermore, the dynamic hysteresis is analyzed with respect to changing the bias scan rate, the obtained results being consistent with experimentally reported data: the hysteresis amplitude is maximum at intermediate scan rates, while at very slow and very fast ones it becomes negligible. The effects induced by different relaxation time scales are assessed. The proposed dynamic electrical model offers a comprehensive view of the solar cell operation, being a practical tool for future calibration of tentative microscopic descriptions.

cond-mat.mtrl-sci↗

arXiv2016

The role of the chemical potential in the BCS theory

We study the effect of the chemical potential on the results of the BCS theory of superconductivity. We assume that the pairing interaction is manifested between electrons of single-particle energies in an interval $[μ- \hbarω_c, μ+ \hbarω_c]$, where $μ$ and $ω_c$ are parameters of the model--$μ$ needs not be equal to the chemical potential of the system, denoted here by $μ_R$. The BCS results are recovered if $μ= μ_R$. If $μ\ne μ_R$ the physical properties change significantly: the energy gap $Δ$ is smaller than the BCS gap, a population imbalance appears, and the superconductor-normal metal phase transition is of the first order. The quasiparticle imbalance is an equilibrium property that appears due to the asymmetry with respect to $μ_R$ of the single-particle energy interval in which the pairing potential is manifested. For $μ_R - μ$ taking values in some ranges, the equation for $Δ$ may have more than one solution at the same temperature, forming branches of solutions when $Δ$ is plotted vs $μ_R-μ$ at fixed $T$. The solution with the highest energy gap, which corresponds to the BCS solution when $μ= μ_R$, cease to exist if $|μ-μ_R| \ge 2Δ_0$ ($Δ_0$ is the BCS gap at zero temperature). Therefore the superconductivity is conditioned by the existence of the pairing interaction and also by the value of $μ_R - μ$.

cond-mat.supr-con↗

arXiv2016

Molecular dynamics of halogenated graphene - hexagonal boron nitride nanoribbons

The hybrid graphene - hexagonal boron nitride (G-hBN) systems offer new routes in the design of nanoscale electronic devices. Using {\it ab initio} density functional theory calculations we investigate the dynamics of zig-zag nanoribbons a few interatomic distances wide. Several structures are analyzed, namely pristine graphene, hBN and G-hBN systems. By passivating the nanoribbon edges with hydrogen and different halogen atoms, one may tune the electronic and mechanical properties, like the band gap energies and the natural frequencies of vibration.

cond-mat.mtrl-sci↗

arXiv2016

Conductance oscillations of core-shell nanowires in transversal magnetic fields

We analyze theoretically electronic transport through a core-shell nanowire in the presence of a transversal magnetic field. We calculate the conductance for a variable coupling between the nanowire and the attached leads and show how the snaking states, which are low-energy states localized along the lines of vanishing radial component of the magnetic field, manifest their existence. In the strong coupling regime they induce Aharonov-Bohm-like conductance oscillations, which, by decreasing the coupling to the leads, evolve into well resolved peaks. These results show that the formation of snaking states in the nanowire affects magnetoconductance measurements irrespective of the strength of the contacts with the leads. We analyze theoretically electronic transport through a core-shell nanowire in the presence of a transversal magnetic field. We calculate the conductance for a variable coupling between the nanowire and the attached leads and show how the snaking states, which are low-energy states localized along the lines of vanishing radial component of the magnetic field, manifest their existence. In the strong coupling regime they induce Aharonov-Bohm-like conductance oscillations, which, by decreasing the coupling to the leads, evolve into well resolved peaks. The flux periodic oscillations arise due to interference of the snaking states, which is a consequence of backscattering at either the contacts with leads or magnetic/potential barriers in the wire.

cond-mat.mes-hall↗

arXiv2015

The application of the fractional exclusion statistics to the BCS theory--a redefinition of the quasiparticle energies

The effective energy of a superconductor $E_{eff}(T)$ at temperature $T$ is defined as the difference between the total energy at temperature $T$ and the total energy at 0~K. We call the energy of the condensate, ${\mathcal E}_c$, the difference between $E_{eff}$ and the sum of the quasiparticle energies $E_{qp}$. ${\mathcal E}_c$, $E_{qp}$, as well as the BCS quasiparticle energy $ε$ are positive and depend on the gap energy $Δ$, which, in turn, depends on the populations of the quasiparticle states (equivalently, they depend on $T$). So from the energy point of view the superconductor is a Fermi liquid of non-ideal quasiparticles. We show that the choice of quasiparticles is not unique, but there is an infinite range of possibilities. Some of these possibilities have been explored in the context of the fractional exclusion statistics (FES), which is a general method of describing interacting particle systems as ideal gases. We apply FES here and transform the Fermi liquid of BCS excitations into an ideal gas by redefining the quasiparticle energies. The new FES quasiparticles exhibit the same energy gap as the BCS quasiparticles, but a different DOS, which is finite at any quasiparticle energy. We also discuss the effect of the remnant electron-electron interaction (electron-electron interaction beyond the BCS pairing model) and show that this can stabilize the BCS condensate, increasing the critical temperature.

cond-mat.supr-con↗

arXiv2014

Thermoelectric effects in nanostructured quantum wires in the non-linear temperature regime

The thermoelectric voltage of a quantum dot connected to leads is calculated using the scattering R-matrix method. Our approach takes into account a temperature gradient between the contacts beyond the linear regime. We obtain sign changes of the thermopower when varying the temperature or the chemical potential around the resonances. The influence of the coupling strength of the contacts and of the thermoelectric field on the thermoelectric voltage is discussed.

cond-mat.mes-hall↗