arXiv subjects

J. Even

Publications and source records attributed to J. Even.

18 recordsLinked to original sources

arXiv2022

Antiphase boundaries in III-V semiconductors: Atomic configurations, band structures and Fermi levels

Here, we comprehensively investigate the atomic structures and electronic properties of different antiphase boundaries in III-V semiconductors with different orientations and stoichiometries, including {110}, {100}, {111}, {112} and {113} ones, based on first-principle calculations. Especially, we demonstrate how the ladder or zigzag chemical bond configuration can lead for the different cases to a gapped semiconducting band structure, to a gapped metallic band structure or to a non-gapped metallic band structure. Besides, we evidence that the ladder APB configurations impact more significantly the Fermi energy levels than the zigzag APB configurations. We finally discuss how these different band structures can have some consequences on the operation of monolithic III-V/Si devices for photonics or energy harvesting.

cond-mat.mtrl-sci↗

arXiv2022

Stacked-Ring Ion Guide for Cooling and Bunching Rare Isotopes

In modern rare isotope facilities, ion cooling and bunching lies at the heart of the ion transfer along a low-energy beam line that consists of several differential pumping stages. We present a conceptual design of an ion guide as an alternative to the conventional linear Radio-Frequency Quadrupole (RFQ) for cooling and bunching rare isotopes. The ion guide is composed of stacked ring electrodes of varying apertures, to which a confining RF potential following a rectangular waveform is applied. The thicknesses of the rings and the gaps in between are varied accordingly to maximize the confining volume and to reduce ion losses. Ion transport within the ion guide is facilitated by a lower-frequency wave traveling on top of the higher-frequency confining field. The former is induced by locally adjusting the duty cycle of the rectangular waveform of the confining potential. Design parameters are first calculated by analytical studies and then optimized by ion trajectory simulations with SIMION. The results show that the ion guide enables high ion transmission and produces well focused ion bunches. It will be used in the NEXT project, an experimental study of atomic masses of Neutron-rich EXotic nuclei produced in multi-nucleon Transfer reactions.

physics.acc-ph↗

arXiv2021

Pseudospin-phonon pretransitional dynamics in lead halide hybrid perovskites

The low frequency lattice vibrations and relaxations are investigated in single crystals of the four 3D hybrid organolead perovskites, MAPbBr$_3$, FAPbBr$_3$, MAPbI$_3$, and $\alpha$-FAPbI$_3$, at the Brillouin zone center using Raman and Brillouin scattering and at the zone boundary using inelastic neutron scattering. The temperature dependence of the PbX$_6$ lattice modes in the four compounds can be renormalized into universal curves, highlighting a common vibrational dynamics at the cubic to tetragonal transition. In particular, no soft vibration is observed excluding a displacive-like transitional dynamics. The reorientational (pseudospin) motions of the molecular cations exhibit a seemingly order-disorder character recalling that of plastic crystals, but attributed to a secondary order-parameter. At ultra-low frequency, a quasi-elastic component evidenced by Brillouin scattering and associated to the unresolved central peak observed in neutron scattering, is attributed to center of mass anharmonic motions and rattling of the molecular cations in the perovskite cavities. Its partially unexpressed critical behavior at the transition points toward the general importance of defects in HOPs preventing the net divergence of order parameter correlations at the critical temperatures.

cond-mat.mtrl-sci↗

arXiv2021

Electronic Structure and Stability of Cs$_{2}$TiX$_{6}$ and Cs$_{2}$ZrX$_{6}$ (X$=$Br,I) Vacancy Ordered Double Perovskites

Vacancy ordered halide perovskites have been extensively investigated as promising lead-free alternatives to halide perovskites for various opto-electronic applications. Among these Cs$_{2}$TiBr$_{6}$ has been reported as a stable absorber with interesting electronic and optical properties, such as a band-gap in the visible, and long carrier diffusion lengths. Yet, a thorough theoretical analysis of the exhibited properties is still missing in order to further assess its application potential from a materials design point of view. In this letter, we perform a detailed analysis for the established Ti-based compounds and investigate the less-known materials based on Zr. We discuss in details their electronic properties and band symmetries, highlight the similarity between the materials in terms of properties, and reveal limits for tuning electronic and optical properties within this family of vacancy ordered double perovskites that share the same electron configuration. We also show the challenges to compute accurate and meaningful quasi-particle corrections at GW level. Furthermore, we address their chemical stability against different decomposition reaction pathways, identifying stable regions for the formation of all materials, while probing their mechanical stability employing phonon calculations. We predict that Cs$_{2}$ZrI$_{6}$, a material practically unexplored to-date, shall exhibit a quasi-direct electronic band-gap well within the visible range, the smallest charge carrier effective masses within the Cs$_{2}$BX$_{6}$ (B=Ti,Zr; X=Br, I) compounds, and a good chemical stability.

cond-mat.mtrl-sci↗

arXiv2020

Direct evidence of weakly dispersed and strongly anharmonic optical phonons in hybrid perovskites

Hybrid organolead perovskites (HOP) have started to establish themselves in the field of photovoltaics, mainly due to their great optoelectronic properties and steadily improving solar cell efficiency. Study of the lattice dynamics is key in understanding the electron-phonon interactions at play, responsible for such properties. Here, we investigate, via neutron and Raman spectroscopies, the optical phonon spectrum of four different HOP single crystals: MAPbBr$_3$, FAPbBr$_3$, MAPbI$_3$, and $\alpha$-FAPbI$_3$. Low temperature spectra reveal weakly dispersive optical phonons, at energies as low as 2-5~meV, which seem to be the origin of the limit of the charge carriers mobilities in these materials. The temperature dependence of our neutron spectra shows as well a significant anharmonic behaviour, resulting in optical phonon overdamping at temperatures as low as 80~K, questionning the validity of the quasi-particle picture for the low energy optical modes at room temperature where the solar cells operate.

cond-mat.mtrl-sci↗

arXiv2019

Observation of excited states in $^{20}$Mg sheds light on nuclear forces and shell evolution

The exotic Borromean nucleus $^{20}$Mg with $N$ = 8, located at the proton drip-line provides a unique testing ground for nuclear forces and the evolution of shell structure in the neutron-deficient region. We report on the first observation of proton unbound resonances together with bound states in $^{20}$Mg from the $^{20}$Mg($d$,$d'$) reaction performed at TRIUMF. Phenomenological shell-model calculations offer a reasonable description. However, our experimental results present a challenge for current first-principles nuclear structure approaches and point to the need for improved chiral forces and {\it ab initio} calculations. Furthermore, the differential cross section of the first excited state is compared with distorted-wave Born approximation calculations to deduce a neutron quadrupole deformation parameter of $\beta_n$=0.46$\pm$0.21. This provides the first indication of a possible weakening of the $N$ = 8 shell closure at the proton drip-line.

nucl-ex↗

arXiv2018

Elastic softness of hybrid lead halide perovskites

Much recent attention has been devoted towards unravelling the microscopic optoelectronic properties of hybrid organic-inorganic perovskites (HOP). Here we investigate by coherent inelastic neutron scattering spectroscopy and Brillouin light scattering, low frequency acoustic phonons in four different hybrid perovskite single crystals: MAPbBr$_3$, FAPbBr$_3$, MAPbI$_3$ and $\alpha$-FAPbI$_3$ (MA: methylammonium, FA: formamidinium). We report a complete set of elastic constants caracterized by a very soft shear modulus C$_{44}$. Further, a tendency towards an incipient ferroelastic transition is observed in FAPbBr$_3$. We observe a systematic lower sound group velocity in the technologically important iodide-based compounds compared to the bromide-based ones. The findings suggest that low thermal conductivity and hot phonon bottleneck phenomena are expected to be enhanced by low elastic stiffness, particularly in the case of the ultrasoft $\alpha$-FAPbI$_3$.

cond-mat.mtrl-sci↗

arXiv2018

The role of lattice mismatch on the emergence of surface states in 2D hybrid perovskite quantum wells

Surface states are ubiquitous to semiconductors and significantly impact the physical properties and consequently the performance of optoelectronic devices. Moreover, surface effects are strongly amplified in lower dimensional systems such as quantum wells and nanostructures. Layered halide perovskites (LHPs) are 2D solution-processed natural quantum wells, where optoelectronic properties can be tuned by varying the perovskite layer thickness. They are efficient semiconductors with technologically relevant stability. Here, a generic elastic model and electronic structure modelling are applied to LHPs heterostructures with various layer thickness. We show that the relaxation of the interface strain is triggered by perovskite layers above a critical thickness. This leads to the release of the mechanical energy arising from the lattice mismatch, which nucleates the surface reorganization and consequently the formation of lower energy edge states. These states, which are absent in 3D perovskites, dominate the optoelectronic properties of LHPs and are anticipated to play a crucial role in the design of LHPs for optoelectronics devices.

cond-mat.mtrl-sci↗

arXiv2017

Unusual thickness dependence of exciton characteristics in 2D perovskite quantum wells

Understanding the nature and energy distribution of optical resonances is of central importance in low-dimensional materials$^{1-4}$ and its knowledge is critical for designing efficient optoelectronic devices. Ruddlesden-Popper halide perovskites are 2D solution-processed quantum wells with a general formula A$_2$A'$_{n-1}$M$_n$X$_{3n+1}$, where optoelectronic properties can be tuned by varying the perovskite layer thickness (n value), and have recently emerged as efficient semiconductors with technologically relevant stability. However, fundamental questions concerning the nature of optical resonances (excitons or free-carriers) and the exciton reduced mass, and their scaling with quantum well thickness remains unresolved. Here, using optical spectroscopy and 60-Tesla magneto-absorption supported by modelling, we unambiguously demonstrate that the optical resonances arise from tightly bound excitons with unexpectedly high exciton reduced mass (0.20 m0) and binding energies varying from 470 meV to 125 meV with increasing thickness from n=1 to 5. Our work demonstrates the dominant role of Coulomb interactions in 2D solution-processed quantum wells and presents unique opportunities for next-generation optoelectronic and photonic devices.

cond-mat.mtrl-sci↗

arXiv2016

Al4SiC4 vibrational properties: Density Functional Theory calculations compared to Raman and Infrared spectroscopy measurements

Al4SiC4 is a wide band gap semiconductor with numerous potential technological applications. We report here the first thorough experimental Raman and Infrared (IR) investigation of vibrational properties of Al4SiC4 single crystals grown by high temperature solution growth method. The experimental results are compared with the full theoretical analysis of vibrational properties based on Density Functional Theory calculations that are revisited here. We have obtained a good agreement between the experimental and calculated Raman phonon modes and this allowed the symmetry assignment of all the measured Raman modes. We have revisited the DFT calculation of the IR active phonon modes and our results for LO-TO splitting indicate a substantial decrease of the variation of omega(LO-TO) compared with the previous reported calculation. Moreover, most of the IR modes have been symmetry assigned from the comparison of the experimental IR spectra with the corresponding Raman spectra and the Al4SiC4 calculated phonon modes.

cond-mat.mtrl-sci↗

arXiv2016

A Novel Transparent Charged Particle Detector for the CPET Upgrade at TITAN

The detection of an electron bunch exiting a strong magnetic field can prove challenging due to the small mass of the electron. If placed too far from a solenoid's entrance, a detector outside the magnetic field will be too small to reliably intersect with the exiting electron beam because the light electrons will follow the diverging magnetic field outside the solenoid. The TITAN group at TRIUMF in Vancouver, Canada, has made use of advances in the practice and precision of photochemical machining (PCM) to create a new kind of charge collecting detector called the "mesh detector." The TITAN mesh detector was used to solve the problem of trapped electron detection in the new Cooler PEnning Trap (CPET) currently under development at TITAN. This thin array of wires etched out of a copper plate is a novel, low profile, charge agnostic detector that can be made effectively transparent or opaque at the user's discretion.

physics.ins-det↗

arXiv2015

Computational design of high performance hybrid perovskite on silicon tandem solar cells

In this study, the optoelectronic properties of a monolithically integrated series-connected tandem solar cell are simulated. Following the large success of hybrid organic-inorganic perovskites, which have recently demonstrated large efficiencies with low production costs, we examine the possibility of using the same perovskites as absorbers in a tandem solar cell. The cell consists in a methylammonium mixed bromide-iodide lead perovskite, CH3NH3PbI3(1-x)Br3x (0 < x < 1), top sub-cell and a single-crystalline silicon bottom sub-cell. A Si-based tunnel junction connects the two sub-cells. Numerical simulations are based on a one-dimensional numerical drift-diffusion model. It is shown that a top cell absorbing material with 20% of bromide and a thickness in the 300-400 nm range affords current matching with the silicon bottom cell. Good interconnection between single cells is ensured by standard n and p doping of the silicon at 5.10^19cm-3 in the tunnel junction. A maximum efficiency of 27% is predicted for the tandem cell, exceeding the efficiencies of stand-alone silicon (17.3%) and perovskite cells (17.9%) taken for our simulations, and more importantly, that of the record crystalline Si cells.

cond-mat.mtrl-sci↗

arXiv2015

Improvements to TITAN's Mass Measurement and Decay Spectroscopy Capabilities

The study of nuclei farther from the valley of $\beta$-stability goes hand-in-hand with shorter-lived nuclei produced in smaller abundances than their more stable counterparts. The measurement, to high precision, of nuclear masses therefore requires innovations in technique in order to keep up. TRIUMF's Ion Trap for Atomic and Nuclear science (TITAN) facility deploys three ion traps, with a fourth in the commissioning phase, to perform and support Penning trap mass spectrometry and in-trap decay spectroscopy on some of the shortest-lived nuclei ever studied. We report on recent advances and updates to the TITAN facility since the 2012 EMIS Conference. TITAN's charge breeding capabilities have been improved and in-trap decay spectroscopy can be performed in TITAN's electron beam ion trap (EBIT). Higher charge states can improve the precision of mass measurements, reduce the beam-time requirements for a given measurement, improve beam purity and opens the door to access, via in-trap decay and recapture, isotopes not available from the ISOL method. This was recently demonstrated during TITAN's mass measurement of $^{30}$Al. The EBIT's decay spectroscopy setup was commissioned with a successful branching ratio and half-life measurement of $^{124}$Cs. Charge breeding in the EBIT increases the energy spread of the ion bunch sent to the Penning trap for mass measurement so a new Cooler Penning Trap (CPET), which aims to cool highly charge ions with an electron plasma, is undergoing online commissioning. Already, CPET has demonstrated the trapping and self-cooling of a room-temperature electron plasma which was stored for several minutes. A new detector has been installed inside the CPET magnetic field which will allow for in-magnet charged particle detection.

physics.ins-det↗

arXiv2015

Al4SiC4 würtzite crystal: structural, optoelectronic, elastic and piezoelectric properties

New experimental results supported by theoretical analyses are proposed for aluminum silicon carbide (Al4SiC4). A state of the art implementation of the Density Functional Theory is used to analyze the experimental crystal structure, the Born charges, the elastic and piezoelectric properties. The Born charge tensor is correlated to the local bonding environment for each atom. The electronic band structure is computed including self-consistent many-body corrections. Al4SiC4 material properties are compared to other wide band gap Würtzite materials. From a comparison between an ellipsometry study of the optical properties and theoretical results, we conclude that the Al4SiC4 material has indirect and direct band gap energies of about 2.5eV and 3.2 eV respectively.

cond-mat.mtrl-sci↗

arXiv2015

Recoil-alpha-fission and recoil-alpha-alpha-fission events observed in the reaction Ca-48 + Am-243

Products of the fusion-evaporation reaction Ca-48 + Am-243 were studied with the TASISpec set-up at the gas-filled separator TASCA at the GSI Helmholtzzentrum für Schwerionenforschung. Amongst the detected thirty correlated alpha-decay chains associated with the production of element Z=115, two recoil-alpha-fission and five recoil-alpha-alpha-fission events were observed. The latter are similar to four such events reported from experiments performed at the Dubna gas-filled separator. Contrary to their interpretation, we propose an alternative view, namely to assign eight of these eleven decay chains of recoil-alpha(-alpha)-fission type to start from the 3n-evaporation channel 115-288. The other three decay chains remain viable candidates for the 2n-evaporation channel 115-289.

nucl-ex↗

arXiv2013

Tight-binding calculations of image charge effects in colloidal nanoscale platelets of CdSe

CdSe nanoplatelets show perfectly quantized thicknesses of few monolayers. They present a situation of extreme, yet well defined quantum confinement. Due to large dielectric contrast between the semiconductor and its ligand environment, interaction between carriers and their dielectric images strongly renormalize bare single particle states. We discuss the electronic properties of this original system in an advanced tight-binding model, and show that Coulomb interactions, including self-energy corrections and enhanced electron-hole interaction, lead to exciton binding energies up to several hundred meVs.

cond-mat.mtrl-sci↗

arXiv2013

Microscopic Electronic Wavefunction and interactions between quasi particles in Empirical Tight-Binding Theory

A procedure to obtain single-electron wavefunctions within the tight-binding formalism is proposed. It is based on linear combinations of Slater-type orbitals whose screening coefficients are extracted from the optical matrix elements of the tight-binding Hamiltonian. Bloch functions obtained for zinc-blende semiconductors in the extended-basis spds* tight-binding model demonstrate very good agreement with first-principles wavefunctions. We apply this method to the calculation of electron-hole exchange interaction, and obtain the dispersion of excitonic fine structure of bulk GaAs. Beyond semiconductor nanostructures, this work is a fundamental step toward modeling many-body effects from post-processing single particle wavefunctions within the tight-binding theory.

cond-mat.mtrl-sci↗

arXiv2012

An electronic model for self-assembled hybrid organic/perovskite semiconductors: reverse band edge electronic states ordering and spin-orbit coupling

Based on density functional theory, the electronic and optical properties of hybrid organic/perovskite crystals are thoroughly investigated. We consider the mono-crystalline 4FPEPI as material model and demonstrate the optical process is governed by three active Bloch states at the Γ point of the reduced Brillouin zone with a reverse ordering compared to tetrahedrally bonded semiconductors. Giant spin-orbit coupling effects and optical activities are subsequently inferred from symmetry analysis.

cond-mat.mtrl-sci↗