Band Diagram Calculations Research Articles

Topology optimization on periodic pile barriers considering material damping based on complex band diagrams

The frequency bandgaps of pile barriers that are periodically arranged can be used to isolate environmental vibrations. However, the viscosities of piles and soil were usually ignored. Moreover, the attenuation zone for the vibration isolation of traditional pile barriers was limited. To take the viscoelasticity of materials into consideration, the complex band diagram is introduced in this paper, and the effective attenuation zone is evaluated by the minimum imaginary part of the wavenumber. Single objective and multi objective topology optimizations are combined with the calculation of complex band diagram to maximize the width of the effective attenuation zone (EWAZ). The effects of different soil damping ratios and elastic moduli on the optimized pile shapes and EWAZ are analyzed. The optimization results show that the optimized pile shape is changed due to the existence of soil damping, and the EWAZ is larger with a larger soil damping. The excellent isolation effect of the optimized pile barrier is verified by frequency domain analysis in numerical 2D and 3D viscoelastic models. The obtained optimized pile structures show a better isolation effect than traditional structures. Moreover, compared with traditional band diagrams, the complex band diagram can quantitatively evaluate the attenuation performance, which saves computational resources.

Modified-operator method for the calculation of band diagrams of crystalline materials

In solid state physics, electronic properties of crystalline materials are often inferred from the spectrum of periodic Schrödinger operators. As a consequence of Bloch’s theorem, the numerical computation of electronic quantities of interest involves computing derivatives or integrals over the Brillouin zone of so-called energy bands, which are piecewise smooth, Lipschitz continuous periodic functions obtained by solving a parametrized elliptic eigenvalue problem on a Hilbert space of periodic functions. Classical discretization strategies for resolving these eigenvalue problems produce approximate energy bands that are either non-periodic or discontinuous, both of which cause difficulty when computing numerical derivatives or employing numerical quadrature. In this article, we study an alternative discretization strategy based on an ad hoc operator modification approach. While specific instances of this approach have been proposed in the physics literature, we introduce here a systematic formulation of this operator modification approach. We derive a priori error estimates for the resulting energy bands and we show that these bands are periodic and can be made arbitrarily smooth (away from band crossings) by adjusting suitable parameters in the operator modification approach. Numerical experiments involving a toy model in 1D, graphene in 2D, and silicon in 3D validate our theoretical results and showcase the efficiency of the operator modification approach.

First Principles Study of Toxic Gas Molecules Adsorption on Group IVA (C, Si, Ge) 2-Dimensional Materials

Two-dimensional materials from group IVA namely graphene, silicene, and germanene have gained research interest in various fields of applications recently due to their extraordinary properties. These substrates have been successfully synthesized and are found to have interesting gas sensing capabilities. In this work, first-principles study using density functional theory is carried out to investigate the adsorption of toxic gases such as CO, Cl2, NO2, and COCl2 on these monolayers. We analyze the best adsorption site and orientation for these molecules on the monolayers by calculating the adsorption energy. Charge transfer, the density of state (DOS) and band diagram calculations are performed to explore the changes in their electronic and structural properties due to the adsorbed gas molecules. As for the sensing performance, crude estimations of the sensitivity and recovery time are performed. The results show that silicene and germanene monolayers are better at detecting CO and NO2 as compared to graphene. They have a short recovery time for CO but a long recovery time for NO2 implying that they are better for scavenging NO2. Besides, silicene is also a better gas sensor for chlorine gas with a 44 min recovery time. As for graphene, it is the best gas sensor for phosgene among the substrates. This study gives a clear prediction of substrates for the detection of these toxic gases.

Open-Source Computational Photonics with Auto Differentiable Topology Optimization

In recent years, technological advances in nanofabrication have opened up new applications in the field of nanophotonics. To engineer and develop novel functionalities, rigorous and efficient numerical methods are required. In parallel, tremendous advances in algorithmic differentiation, in part pushed by the intensive development of machine learning and artificial intelligence, has made possible large-scale optimization of devices with a few extra modifications of the underlying code. We present here our development of three different software libraries for solving Maxwell’s equations in various contexts: a finite element code with a high-level interface for problems commonly encountered in photonics, an implementation of the Fourier modal method for multilayered bi-periodic metasurfaces and a plane wave expansion method for the calculation of band diagrams in two-dimensional photonic crystals. All of them are endowed with automatic differentiation capabilities and we present typical inverse design examples.

Rainbow reflection and broadband energy absorption of water waves by graded arrays of vertical barriers

The rainbow reflection effect describes the broadband spatial separation of wave spectral components caused by a spatially graded array of resonators. Although mainly studied in optics and acoustics, this phenomenon has recently been demonstrated both theoretically and experimentally for water waves travelling through an array of vertical cylinders. The scattering of two-dimensional linear water waves by an array of vertical, surface-piercing barriers is considered here, in which both the submergence and spacing between the barriers are spatially graded. The rainbow reflection effect arises naturally as wave energy temporarily becomes amplified at different locations depending on frequency. Band diagram calculations are used to demonstrate that this is a consequence of the wave gradually slowing down throughout the array. The wave/barriers scattering problem is then augmented by positioning heave-restricted, rectangular floating bodies equipped with a linear damping mechanism between each adjacent pair of barriers. A solution to the resulting boundary value problem is obtained using an integral equation/Galerkin method. Using constrained optimisation, passive rainbow absorbers are designed that achieve near-perfect absorption (i) over a discrete set of frequencies and (ii) over an octave. This suggests potential applications of rainbow absorbers in the design of smart coastal technologies.

Halide-modulated self-assembly of metal-free perovskite single crystals for bio-friendly X-ray detection

Halide-modulated self-assembly of metal-free perovskite single crystals for bio-friendly X-ray detection

Study of SiGeSn/GeSn single quantum well toward high-performance all-group-IV optoelectronics

Recent progress on (Si)GeSn optoelectronic devices holds great promise for photonic integration on Si substrates. In parallel to the development of bulk devices, (Si)GeSn-based quantum wells (QWs) have been investigated, aiming to improve device performance. While multiple QW structures are preferred for the device applications, a single quantum well (SQW) is more suitable for optical property studies. In this work, a comprehensive study of an SiGeSn/GeSn SQW was conducted. The calculated band diagram provided band alignment and energies of possible transitions. This SQW features a direct bandgap well with L–Γ valley energy separation of 50 meV, and barrier heights for both electron and hole are greater than 80 meV. Using two continuous-wave and two pulsed pumping lasers, the analysis of PL spectra allows for identifying different transitions and a better understanding of the SQW optical properties. This study could provide guidance for advancing the future QW design toward device applications.

Mott barrier behavior of metal–TlGaSe2 layered semiconductor junction

We report on the characteristics of metal-p-type high resistance TlGaSe2 semiconductor junction barrier fabricated by deposition of indium and gold metals. The electrical properties of /TlGaSe2/ semiconductor contacts were monitored as a function of temperature in the range of ∼80–300 K using current–voltage () and capacitance–voltage () measurements. Device characteristics of /TlGaSe2/ showed rectification properties. From forward bias characteristics it was revealed that the increase of current is slower than the predictions by Schottky barrier theory. The rectification properties of /TlGaSe2/ semiconductor device were simulated by the Mott barrier model where the presence of an undoped layer on the semiconductor surface is assumed, and measurements and computational simulation agreed on the validity of this model. measurements showed that at higher temperatures /TlGaSe2/ barrier showed a capacitance from accumulation toward depletion mode, whereas at low temperatures the barrier capacitance degradation was found. The observed of /TlGaSe2/ does not significantly change over the entire bias range 30 V, confirming that the /TlGaSe2/ is fully depleted, thus the structures are Mott barrier.First-principles electronic band diagram calculations showed that introduction of -atom vacancies in the various sites of TlGaSe2 unit cell greatly affects the electronic band structure of this semiconductor in an increasing manner in band gaps with respect to stoichiometric compound. Consequently, the - vacancies localized inside the thin surface layer of TlGaSe2 are responsible for high average surface electrical resistivity of the material and could be proposed as a physical basis for the existence of native insulator layer on TlGaSe2 surface. Thus we propose a model for TlGaSe2 crystal which is comprised from an electrically conducting bulk semiconductor sandwiched between two high resistivity thin surface sheets. We suggest that the selenium vacancy defects on the surface of TlGaSe2 layered semiconductor are also responsible for the memristive behavior of this compound.

Pulse Reshaping in Double-zero-index Photonic Crystals with Dirac-like-cone Dispersion

Triply-degenerate Dirac-like cone at the Brillouin zone center attracts much research interest in recent years. Whether the linear dispersion in such a Dirac-like cone reflects the same physics to Dirac cones at the Brillouin zone boundaries is still under investigation. In this manuscript, through microwave experiments and numerical simulations, we observe intriguing pulse reshaping phenomena in double-zero-index photonic crystals, which cannot be fully understood from their close-to-zero effective parameters. A reshaped pulse, with frequency components close to the Dirac frequency filtered, is propagating at a constant group velocity while part of these filtered frequencies appears at a much later time. In time domain measurements, we find a way to separate the effect between the linear dispersion and the extra flat band in Dirac-like cone to have a better understanding of the underneath physics. We succeed in obtaining the group velocity inside a double-zero-index photonic crystal and good consistence can be found between experiments, numerical simulations and band diagram calculations.

Tuning Rashba Spin-Orbit Coupling in Gated Multilayer InSe.

Manipulating the electron spin with the aid of spin-orbit coupling (SOC) is an indispensable element of spintronics. Electrostatically gating a material with strong SOC results in an effective magnetic field which can in turn be used to govern the electron spin. In this work, we report the existence and electrostatic tunability of Rashba SOC in multilayer InSe. We observed a gate-voltage-tuned crossover from weak localization (WL) to weak antilocalization (WAL) effect in quantum transport studies of InSe, which suggests an increasing SOC strength. Quantitative analyses of magneto-transport studies and energy band diagram calculations provide strong evidence for the predominance of Rashba SOC in electrostatically gated InSe. Furthermore, we attribute the tendency of the SOC strength to saturate at high gate voltages to the increased electronic density of states-induced saturation of the electric field experienced by the electrons in the InSe layer. This explanation of nonlinear gate voltage control of Rashba SOC can be generalized to other electrostatically gated semiconductor nanomaterials in which a similar tendency of spin-orbit length saturation was observed (e.g., nanowire field effect transistors), and is thus of broad implications in spintronics. Identifying and controlling the Rashba SOC in InSe may serve pivotally in devising III-VI semiconductor-based spintronic devices in the future.

MULTILAYERED PERIODICAL STRUCTURES WITH ELASTICALLY STRAINED GESISN LAYERS AND GESISN NANOISLANDS

This work deals with elastically strained GeSiSn films and GeSiSn islands. Kinetic diagram of GeSiSn growth at different lattice mismatches between GeSiSn and Si has been established. Multilayer periodic structures with pseudomorphic GeSiSn layers and GeSiSn island array have been obtained. The density of the islands in the GeSiSn layer reaches 1.8 ⋅ 1012 cm−2 at an average island size of 4 nm. Analysis of the rocking curves showed that the structures contain smooth heterointerfaces, and strong changes of composition and thickness from period to period have not been found. Photoluminescence has been demonstrated and calculation of band diagram in the model solid theory approach has been carried out. Luminescence for the sample with pseudomorphic Ge0.315Si0.65Sn0.035 layers in narrow range of 0.71—0.82 eV is observed with the maximum intensity near 0.78 eV corresponding to a 1.59 µm wavelength. Based on a band diagram calculation for Si/ Ge0.315Si0.65Sn0.035/Si heterocomposition, one can conclud that luminescence with a photon energy of 0.78 eV corresponds to interband transitions between the X−valley in the Si and the heavy hole subband in the Ge0.315Si0.65Sn0.035 layer.

Elastically strained GeSiSn layers and GeSiSn islands in multilayered periodical structures

This work deals with elastically strained GeSiSn films and GeSiSn islands. The kinetic diagram of GeSiSn growth for different lattice mismatches between GeSiSn and Si has been drawn. The multilayered periodic structures with pseudomorphic GeSiSn layers and GeSiSn island arrays have been obtained. The density of the islands in the GeSiSn layer is 1.8 · 1012cm-2 for an average island size of 4nm. Analysis of the rocking curves has shown that the structures contain smooth heterointerfaces, and no abrupt changes of composition and thickness between periods have been found. Photoluminescence has been demonstrated and calculation of band diagram with the model-solid theory has been carried out. Luminescence presented for sample with pseudomorphic Ge0.315Si0.65Sn0.035 layers in the narrow range 0.71–0.82eV is observed with the maximum intensity near 0.78eV corresponding to 1.59µm wavelength. Based on the band diagram calculation for Si/Ge0.315Si0.65Sn0.035/Si heterocomposition we have concluded that 0.78eV photon energy luminescence corresponds to interband transitions between the X-valley in Si and the heavy hole subband in the Ge0.315Si0.65Sn0.035 layer.

Guided resonances on lithium niobate for extremely small electric field detection investigated by accurate sensitivity analysis.

We present a theoretical study of guided resonances (GR) on a thin film lithium niobate rectangular lattice photonic crystal by band diagram calculations and 3D Finite Difference Time Domain (FDTD) transmission investigations which cover a broad range of parameters. A photonic crystal with an active zone as small as 13μm×13μm×0.7μm can be easily designed to obtain a resonance Q value in the order of 1000. These resonances are then employed in electric field (E-field) sensing applications exploiting the electro optic (EO) effect of lithium niobate. A local field factor that is calculated locally for each FDTD cell is proposed to accurately estimate the sensitivity of GR based E-field sensor. The local field factor allows well agreement between simulations and reported experimental data therefore providing a valuable method in optimizing the GR structure to obtain high sensitivities. When these resonances are associated with sub-picometer optical spectrum analyzer and high field enhancement antenna design, an E-field probe with a sensitivity of 50 μV/m could be achieved. The results of our simulations could be also exploited in other EO based applications such as EEG (Electroencephalography) or ECG (Electrocardiography) probe and E-field frequency detector with an 'invisible' probe to the field being detected etc.

Electron Mobilities and Effective Masses in InGaAs/InAlAs HEMT Structures with High In Content

In\(_{x}\)Ga\(_{1-{x}}\)As/In\(_{y}\)Al\(_{1-{y}}\)As HEMT structures \({\updelta }\)-doped by Si were grown by molecular beam epitaxy on InP substrate. We investigated the influence of the In content on the electron mobilities and effective masses in dimensionally quantized subbands. The electron effective masses were determined by the temperature dependence of the amplitude of the Shubnikov–de Haas effect at 1.6 and 4.2 K. We found that the more the In content in quantum well (QW), the less the electron effective masses. The mobilities are higher in HEMT structures with wider and deeper QW. The energy band diagrams were calculated by using Vegard’s law for basic parameters. The calculated band diagrams are in a good agreement with the experimental data of photoluminescence spectra.

Finite element analysis of true and pseudo surface acoustic waves in one-dimensional phononic crystals

In this paper, we report a theoretical investigation of surface acoustic waves propagating in one-dimensional phononic crystal. Using finite element method eigenfrequency and frequency response studies, we develop two model geometries suitable to distinguish true and pseudo (or leaky) surface acoustic waves and determine their propagation through finite size phononic crystals, respectively. The novelty of the first model comes from the application of a surface-like criterion and, additionally, functional damping domain. Exemplary calculated band diagrams show sorted branches of true and pseudo surface acoustic waves and their quantified surface confinement. The second model gives a complementary study of transmission, reflection, and surface-to-bulk losses of Rayleigh surface waves in the case of a phononic crystal with a finite number of periods. Here, we demonstrate that a non-zero transmission within non-radiative band gaps can be carried via leaky modes originating from the coupling of local resonances with propagating waves in the substrate. Finally, we show that the transmission, reflection, and surface-to-bulk losses can be effectively optimised by tuning the geometrical properties of a stripe.

Elimination of surface band bending on N-polar InN with thin GaN capping

0.5–1 μm thick InN {0001} films grown by molecular-beam epitaxy with N- or In-polarity are investigated for the presence of native oxide, surface energy band bending, and effects introduced by 2 to 4 monolayers of GaN capping. Ex situ angle-resolved x-ray photo-electron spectroscopy is used to construct near-surface (GaN)/InN energy profiles, which is combined with deconvolution of In3d signal to trace the presence of InN native oxide for different types of polarity and capping. Downwards surface energy band bending was observed on bare samples with native oxide, regardless of the polarity. It was found that the In-polar InN surface is most readily oxidized, however, with only slightly less band bending if compared with the N-polar sample. On the other hand, InN surface oxidation was effectively mitigated by GaN capping. Still, as confirmed by ultra-violet photo-electron spectroscopy and by energy band diagram calculations, thin GaN cap layer may provide negative piezoelectric polarization charge at the GaN/InN hetero-interface of the N-polar sample, in addition to the passivation effect. These effects raised the band diagram up by about 0.65 eV, reaching a flat-band profile.

Determination of composition of non-homogeneous GaInNAs layers

Dilute nitride GaInNAs alloys grown on GaAs have become perspective materials for so called low-cost GaAs-based devices working within the optical wavelength range up to 1.6μm. The multilayer structures of GaInNAs/GaAs multi-quantum well (MQW) samples usually are analyzed by using high resolution X-ray diffraction (HRXRD) measurements. However, demands for precise structural characterization of the GaInNAs containing heterostructures requires taking into consideration all inhomogeneities of such structures. This paper describes some of the material challenges and progress in structural characterization of GaInNAs layers. A new algorithm for structural characterization of dilute nitrides which bounds contactless electro-reflectance (CER) or photo-reflectance (PR) measurements and HRXRD analysis results together with GaInNAs quantum well band diagram calculation is presented. The triple quantum well (3QW) GaInNAs/GaAs structures grown by atmospheric-pressure metalorganic vapor-phase epitaxy (AP-MOVPE) were investigated according to the proposed algorithm. Thanks to presented algorithm, more precise structural data including the nonuniformity in the growth direction of GaInNAs/GaAs QWs were achieved. Therefore, the proposed algorithm is mentioned as a nondestructive method for characterization of multicomponent inhomogeneous semiconductor structures with quantum wells.

Multiscale finite element analysis of wave propagation in periodic solids

This paper reports on the application of the geometric multiscale finite element method for the analysis of wave propagation in heterogeneous periodic solids. The proposed scheme exploits multi-node elements to describe the microstructure through a local, auxiliary mesh that resolves the fine scale features, and that is used to numerically compute a set of interpolation functions employed for elements formulations at the global level. The method is applied for the analysis of the dispersion properties of, and transient wave propagation in domains featuring periodicity in two dimensions. Band diagram calculations, wave velocities and time domain computations are conducted on solids discretized using two-dimensional and three-dimensional multiscale finite element meshes. Results for assemblies with periodic inclusions, phononic stubbed plates and structural lattices illustrate the effectiveness of the method. Accurate predictions of dispersion relations, wave modes and time domain simulations are obtained with significant reductions in model size. The presented examples also illustrate some of the interesting wave characteristics of the considered class of periodic structures, which include wave directionality and frequency bandgaps.

Energetics of intrinsic defects in NiO and the consequences for its resistive random access memory performance

Energetics for a variety of intrinsic defects in NiO are calculated using state-of-the-art ab initio hybrid density functional theory calculations. At the O-rich limit, Ni vacancies are the lowest cost defect for all Fermi energies within the gap, in agreement with the well-known p-type behaviour of NiO. However, the ability of the metal electrode in a resistive random access memory metal-oxide-metal setup to shift the oxygen chemical potential towards the O-poor limit results in unusual NiO behaviour and O vacancies dominating at lower Fermi energy levels. Calculated band diagrams show that O vacancies in NiO are positively charged at the operating Fermi energy giving it the advantage of not requiring a scavenger metal layer to maximise drift. Ni and O interstitials are generally found to be higher in energy than the respective vacancies suggesting that significant recombination of O vacancies and interstitials does not take place as proposed in some models of switching behaviour.

Optical refrigeration with coupled quantum wells.

Refrigeration of a solid-state system with light has potential applications for cooling small-scale electronics and photonics. We show theoretically that two coupled semiconductor quantum wells are efficient cooling media for optical refrigeration because they support long-lived indirect electron-hole pairs. Thermal excitation of these pairs to distinct higher-energy states with faster radiative recombination allows an efficient escape channel to remove thermal energy from the system. This allows reaching much higher cooling efficiencies than with single quantum wells. From band-diagram calculations along with an experimentally realistic level scheme we calculate the cooling efficiency and cooling yield of different devices with coupled quantum wells embedded in a suspended nanomembrane. The dimension and composition of the quantum wells allow optimizing either of these quantities, which cannot, however, be maximized simultaneously. Quantum-well structures with electrical control allow tunability of carrier lifetimes and energy levels so that the cooling efficiency can be optimized over time as the thermal population decreases due to the cooling.