arXiv subjects

A. Manolescu

Publications and source records attributed to A. Manolescu.

At least 19 recordsLinked to original sources

arXiv2024

Synergistic Sensing: Application of SiNWs-PANI:MO$_x$ Heterostructures for Human Respiratory Monitoring

In this study we investigate novel hybrid structure of silicon nanowires (SiNWs) coated with PANI:metaloxide(MO$_x$) nanoparticles i.e., WO$_3$ and TiO$_2$. The SiNWs were fabricated using MACE, whereas PANI:MO$_x$ were deposited using chemical oxidative polymerization method on SiNWs. To this date little attempts has been done to utilize such hybrid structures for respiratory sensing. The structures were characterized using RAMAN spectroscopy, X-ray diffraction, Electron disperssive spectroscopy, and Scanning electron microscopy. The electrical characterization to obtain respiratory sensing reveals excellent response compared to those obtained for SiNWs:MO$_x$ and SiNWs:PANI. Such enhancement in sensitivity is attributed to formation p-n heterojunction along side with wider conduction channel provided of PANI, increased porosity in SiNWs/PANI:WO$_3$ hybrid structures, providing active sites, increased oxygen vacancies and large surface area compared to that of pure MO$_x$ nanoparticles. Further, an improved drift in base line and sensor stability was established for the structure with PANI:WO$_3$ as compared to the PANI:TiO$_2$.

physics.ins-det↗

arXiv2024

OH$^-$ ions can reduce the iodide migration in MAPI

One of the main degradation mechanisms of methylammonium lead iodine (MAPI), which is an important material for perovskite based solar cells, is the migration of iodide ions. It is believed that this phenomenon is in fact dominated by the diffusion of iodide vacancies. In this paper, we suggest that the addition of a small amount of OH$^-$ ions can help suppress the migration of iodide and increase the overall stability of the material. Through the use of molecular dynamics simulations, we show that the OH$^-$ ions can bind to the positively charged iodide vacancies and can block the access of the negative iodide ions into those vacancies.

cond-mat.mtrl-sci↗

arXiv2023

Ge coated silicon nanowires as human respiratory sensing device

We report on Ge coated silicon nanowires (SiNWs) sensors synthesized with metal assisted chemical etching and qualify their functionality as human respiratory sensor. The sensors were made from p-type single-crystalline (100) silicon wafers using a silver catalysed top-down etching, afterwards coated by 50 nm Ge thin layer using a magnetron sputtering. The Ge post-treatment were performed by rapid thermal annealing (RTA) at 450 and 700 C degrees. The sensors were characterized by X-ray diffraction diffractogram and scanning electron microscopy. It is demonstrated that the sensors are highly sensitive as human breath detectors, with rapid response and frequency detect-ability. They are also shown to be a good candidate for human respiratory diseases diagnoses.

physics.ins-det↗

arXiv2022

Optoelectronic and stability properties of quasi-2D alkylammonium based perovskites

Electronic and stability properties of quasi-2D alkylammonium perovskites are investigated using density functional theory (DFT) calculations and validated experimentally on selected classes of compounds. Our analysis is focused on perovskite structures of formula (A)$_2$(A$'$)$_{n-1}$Pb$_n$X$_{3n+1}$, with large cations A = butyl-, pentyl-, hexylammonium (BA, PA, HXA), small cations A$'$ = methylammonium, formamidinium, ethylammonium, guanidinium (MA,FA,EA,GA) and halogens X = I, Br, Cl. The role of the halogen ions is outlined for the band structure, stability and defect formation energies. Two opposing trends are found for the absorption efficiency versus stability, the latter being assessed with respect to possible degradation mechanisms. Experimental validation is performed on quasi-2D perovskites based on pentylammonium cations, namely: (PA)$_2$PbX$_4$ and (PA)$_2$(MA)Pb$_2$X$_7$, synthesized by antisolvent-assisted vapor crystallization. Structural and optical analysis are inline with the DFT based calculations. In addition, the thermogravimetric analysis shows an enhanced stability of bromide and chloride based compounds, in agreement with the theoretical predictions.

cond-mat.mtrl-sci↗

arXiv2022

Structure and electrical behavior of silicon nanowires prepared by MACE process

We report on the structure and electrical characteristics of silicon nanowire arrays prepared by metal assisted chemical etching (MACE) method, investigated by cross-sectional scanning electron microscopy (SEM) and high resolution X-ray diffraction (HR-XRD) methods. SEM micrographs show arrays of merged parallel nanowires, with lengths of 700 nm and 1000 nm, resulted after 1.5 min and 5 min etching time, respectively. X-ray reciprocal space maps (RSMs) around Si (004) reciprocal lattice point indicate the presence of 0D structural defects rather than of extended defects. The photoluminescence spectra exhibit emission bands at 1.70 eV and 1.61 eV, with intensity significantly higher in the case of longer wires and associated with the more defected surface. The transient photoluminescence spectroscopy reveals average lifetime of 60 $μ$s and 111 $μ$s for the two SiNW arrays, which correlate with a larger density of defects states in the latest case. The I-V characteristics of the nanowires, show a memristive behavior with the applied voltage sweep rate in the range 5V/s - 0.32V/s. We attribute this behavior to trap states which control the carrier concentration, and model this effect using an equivalent circuit. Photogeneration processes under excitation wavelengths in visible domain, 405 nm - 650 nm, and under light intensity in the range 20 - 100 mW/cm$^2$ provided a further insight into the trap states.

cond-mat.mtrl-sci↗

arXiv2022

Investigation of bi-particle states in gate-array-controlled quantum-dot systems aided by machine learning techniques

Quantum computing architectures require an accurate and efficient description in terms of many-electron states. Recent implementations include quantum dot arrays, where the ground state of a multi q-bit system can be altered by voltages applied to the top gates. An extensive investigation concerning the spectra of the many-electron systems under multiple operation conditions set by external voltages typically requires a relatively large number of Hamiltonian diagonalizations, where the Coulomb interaction is considered in an exact manner. Instead of making exhaustive calculations using high throughput computing, we approach this problem by augmenting numerical diagonalizations with machine learning techniques designed to predict the many-electron eigenvalues and eigenfunctions. To this end, we employ and compare the results from linear regression methods such as multivariate least squares (MLS) as well as non-linear techniques based on kernel ridge regression (KRR), Gaussian process regression (GPR) and artificial neural networks (ANNs). The input feature vectors are assembled from readily available information comprised from a binary representation of the potential and the strength of the Coulomb interaction. Furthermore, employing a linear classifier, we establish a rule for detecting a singlet-triplet transition which may arise for certain potential configurations.

cond-mat.mes-hall↗

arXiv2019

Electric and thermoelectric properties of graphene bilayers with extrinsic impurities under applied electric field

In contrast to monolayer graphene, in bilayer graphene (BLG) one can induce a tunable bandgap by applying an external electric field, which makes it suitable for field effect applications. Extrinsic doping of BLGs enriches the electronic properties of the graphene-based family, as their behavior can be switched from an intrinsic small-gap semiconductor to a degenerate semiconductor. In the framework of density functional theory (DFT) calculations, we investigate the electronic and thermoelectric properties of BLGs doped with extrinsic impurities from groups III (B, Al, Ga), IV (Si, Ge) and V (N, P, As), in the context of applied external electric fields. Doping one monolayer of the BLG with p- or n-type dopants results in a degenerate semiconductor, where the Fermi energy depends on the type of the impurity, but also on the magnitude and orientation of the electric field, which modifies the effective doping concentration. Doping one layer with isoelectronic species like Si and Ge opens a gap, which may be closed upon applying an electric field, in contrast to the pristine BLG. Furthermore, dual doping by III-V elements, in a way that the BLG system is formed by one n-type and one p-type graphene monolayer, leads to intrinsic semiconductor properties with relatively large energy gaps. Si-Si and Ge-Ge substitutions render a metallic like behavior at zero field similar to the standard BLG, however with an asymmetric density of states in the vicinity of the Fermi energy. We analyze the suitability of the highly doped BLG materials for thermoelectric applications, exploiting the large asymmetries of the density of states. In addition, a sign change in the Seebeck coefficient is observed by tuning the electric field as a signature of narrow bands near the Fermi level.

cond-mat.mes-hall↗

arXiv2018

Gap prediction in hybrid graphene - hexagonal boron nitride nanoflakes using artificial neural networks

The electronic properties graphene nanoflakes (GNFs) with embedded hexagonal boron nitride (hBN) domains are investigated by combined {\it ab initio} density functional theory calculations and machine learning techniques. The energy gaps of the quasi-0D graphene based systems, defined as the differences between LUMO and HOMO energies, depend on the sizes of the hBN domains relative to the size of the pristine graphene nanoflake, but also on the position of the hBN domain. The range of the energy gaps for different configurations is increasing as the hBN domains get larger. We develop two artificial neural network (ANN) models able to reproduce the gap energies with high accuracies and investigate the tunability of the energy gap, by considering a set of GNFs with embedded rectangular hBN domains. In one ANN model, the input is in one-to-one correspondence with the atoms in the GNF, while in the second model the inputs account for basic structures in the GNF, allowing potential use in up-scaled structures. We perform a statistical analysis over different configurations of ANNs to optimize the network structure. The trained ANNs provide a correlation between the atomic system configuration and the magnitude of the energy gaps, which may be regarded as an efficient tool for optimizing the design of nanostructured graphene based materials for specific electronic properties.

cond-mat.mes-hall↗

arXiv2018

Electric field effect in boron and nitrogen doped graphene bilayers

Unlike single layer graphene, in the case of $AB$-stacked bilayer graphene (BLG) one can induce a non-zero energy gap by breaking the inversion symmetry between the two layers using a perpendicular electric field. This is an essential requirement in field-effect applications, particularly since the induced gap in BLG systems can be further tuned by the magnitude of the external electric field. Doping is another way to modify the electronic properties of graphene based systems. We investigate here BLG systems doped with boron and nitrogen in the presence of external electric field, in the framework of density functional theory (DFT) calculations. Highly doped BLG systems are known to behave as degenerate semiconductors, where the Fermi energy depends on the doping concentration but, in addition, we show that the electronic properties drastically depend also on the applied electric field. By changing the magnitude and the orientation of the electric field, the gap size and position relative to the Fermi level may be tuned, essentially controlling the effect of the extrinsic doping. In this context, we discuss in how far the external electric field may suitably adjust the effective doping and, implicitly, the conduction properties of doped BLG systems.

cond-mat.mes-hall↗

arXiv2018

How measurement protocols influence the dynamic J-V characteristics of perovskite solar cells: theory and experiment

The dynamic effects observed in the J-V measurements represent one important hallmark in the behavior of the perovskite solar cells. Proper measurement protocols (MPs) should be employed for the experimental data reproducibility, in particular for a reliable evaluation of the power conversion efficiency (PCE), as well as for a meaningful characterization of the type and magnitude of the hysteresis. We discuss here several MPs by comparing the experimental J-V characteristics with simulated ones using the dynamic electrical model (DEM). Pre-poling conditions and bias scan rate can have a dramatic influence not only on the apparent solar cell performance, but also on the hysteretic phenomena. Under certain measurement conditions, a hysteresis-free behavior with relatively high PCEs may be observed, although the J-V characteristics may be far away from the stationary case. Furthermore, forward-reverse and reverse-forward bias scans show qualitatively different behaviors regarding the type of the hysteresis, normal and inverted, depending on the bias pre-poling. We emphasize here that correlated forward-reverse or reverse-forward bias scans are essential for a correct assessment of the dynamic hysteresis. In this context, we define a hysteresis index which consistently assigns the hysteresis type and magnitude. Our DEM simulations, supported by experimental data, provide further guidance for an efficient and accurate determination of the stationary J-V characteristics, showing that the type and magnitude of the dynamic hysteresis may be affected by unintentional pre-conditioning in typical experiments.

cond-mat.mes-hall↗

arXiv2017

Hund and anti-Hund rules in circular molecules

We study the validity of Hund's first rule for the spin multiplicity in circular molecules - made of real or artificial atoms such as quantum dots - by considering a perturbative approach in the Coulomb interaction in the extended Hubbard model with both on-site and long-range interactions. In this approximation, we show that an anti-Hund rule {\it always} defines the ground state in a molecule with $4N$ atoms at half-filling. In all other cases (i.e. number of atoms {\it not} multiple of four, or a $4N$ molecule away from half-filling) both the singlet and the triplet outcomes are possible, as determined {primarily} by the total number of electrons in the system. In some instances, the Hund rule is always obeyed and the triplet ground state is realized {\it mathematically} for any values of the on-site and long range interactions, while for other filling situations the singlet is also possible but only if the long-range interactions exceed a certain threshold, relatively to the on-site interaction.

cond-mat.mes-hall↗

arXiv2016

Transparent boundary conditions for time-dependent electron transport in the R-matrix method with applications to nanostructured interfaces

Transparent boundary conditions for the time-dependent Schrodinger equation are implemented using the R-matrix method. The employed scattering formalism is suitable for describing open quantum systems and provides the framework for the time-dependent coherent transport. Transmission and reflection of wave functions at the edges of a finite quantum system are essential for an accurate and efficient description of the time-dependent processes on large time scales. The approach is used here to describe time-dependent transport across nanostructured interfaces relevant for photovoltaic applications.

cond-mat.mes-hall↗

arXiv2013

Tunability of the THz space-charge modulation in a vacuum microdiode

Under certain conditions, space-charge limited emission in vacuum microdiodes manifests as clearly defined bunches of charge with a regular size and interval. The frequency corresponding to this interval is in the Terahertz range. In this computational study it is demonstrated that, for a range of parameters, conducive to generating THz frequency oscillations, the frequency is dependant only on the cold cathode electric field and on the emitter area. For a planar micro-diode of given dimension, the modulation frequency can be easily tuned simply by varying the applied potential. Simulations of the microdiode are done for 84 different combinations of emitter area, applied voltage and gap spacing, using a molecular dynamics based code with exact Coulomb interaction between all electrons in the vacuum gap, which is of the order 100. It is found, for a fixed emitter area, that the frequency of the pulse train is solely dependent on the vacuum electric field in the diode, described by a simple power law. It is also found that, for a fixed value of the electric field, the frequency increases with diminishing size of the emitting spot on the cathode. Some observations are made on the spectral quality, and how it is affected by the gap spacing in the diode and the initial velocity of the electrons.

physics.plasm-ph↗

arXiv2003

Non-adiabatic Current Excitation in Quantum Rings

We investigate the difference in the response of a one-dimensional semiconductor quantum ring and a finite-width ring to a strong and short-lived time-dependent perturbation in the THz regime. In both cases the persistent current is modified through a nonadiabatic change of the many-electron states of the system, but by different mechanisms in each case.

cond-mat.mes-hall↗

arXiv2002

The orbital magnetization of single and double quantum dots in a tight binding model

We calculate the orbital magnetization of single and double quantum dots coupled both by Coulomb interaction and by electron tunneling. The electronic states of the quantum dots are calculated in a tight-binding model and the magnetization is discussed in relation to the energy spectrum and to the edge and bulk states. We identify effects of chirality of the electronic orbits and of the anti-crossing of the energy levels when the magnetic field is varied. We also consider the effects of detuning the energy spectra of the quantum dots by an external gate potential. We compare our results with the recent experiments of Oosterkamp et al., Phys. Rev. Lett. 80, 4951 (1998).

cond-mat.mes-hall↗

arXiv2000

Coulomb effects on the transport properties of quantum dots in strong magnetic field

We investigate the transport properties of quantum dots placed in strong magnetic field using a quantum-mechanical ' approach based on the 2D tight-binding Hamiltonian with direct Coulomb interaction and the Landauer-Büttiker (LB) formalism. The electronic transmittance and the Hall resistance show Coulomb oscillations and also prove multiple addition processes. We identify this feature as the 'bunching' of electrons observed in recent experiments and give an elementary explanation in terms of spectral characteristics of the dot. The spatial distribution of the added electrons may distinguish between edge and bulk states and it has specific features for bunched electrons. The dependence of the charging energy on the number of electrons is discussed for strong and vanishing magnetic field. The crossover from the tunneling to quantum Hall regime is analyzed in terms of dot-lead coupling.

cond-mat.mes-hall↗

arXiv1999

Coulomb effects on the transmittance of open quantum dots in a tight-binding model

A quantum-mechanical calculation of conductance in an open quantum dot is performed in the Landauer-Büttiker formalism using a tight binding Hamiltonian with direct Coulomb interaction. The charge distribution in the dot is calculated self-consistently as function of a gate potential, for various dot-leads couplings. The interaction is active only inside the dot, but not in the leads, its strength being an input parameter. Our calculations are complementary to the master-equation approach, go beyond the "orthodox theory", and account for the size, tunneling, and interaction effects in quantum dots.

cond-mat.mes-hall↗

arXiv1999

Planar cyclotron motion in unidirectional superlattices defined by strong magnetic and electric fields: Traces of classical orbits in the energy spectrum

We compare the quantum and the classical description of the two-dimensional motion of electrons subjected to a perpendicular magnetic field and a one-dimensional lateral superlattice defined by spatially periodic magnetic and electric fields of large amplitudes. We explain in detail the complicated energy spectra, consisting of superimposed branches of strong and of weak dispersion, by the correspondence between the respective eigenstates and the ``channeled'' and ``drifting'' orbits of the classical description.

cond-mat.mes-hall↗