Band States Research Articles

The influence of pressure on the spin-polarized electronic structure of ZnSeTe:T (Т=Cr, Mn, Fe) doped solid solution

The electronic and magnetic properties of the solid solutions of ZnSeTe, in which the Zn atom is replaced by the transition 3d element Cr, Mn, or Fe, were calculated for 64-atom supercells. The shift of the Fermi level toward the valence band states due to pressure was revealed. It was established that at pressures p = 0 and p = 33 GPa, for both spin orientations, the ZnCrSeTe material is a semimetal, and the ZnMnSeTe material is a semiconductor. However, the ZnFeSeTe material is a semimetal at a pressure of p = 0 and a non-magnetic metal at a pressure of p = 33 GPa.

Modulation of carrier transport in bipolar response BDD/SnO2 p+-n heterojunction UV photodetectors

A unique band-to-band tunneling (BTBT) phenomenon has been discovered in heavily boron-doped diamond (BDD)/SnO2 p+-n heterojunctions. This phenomenon can be modulated by varying the bias voltage, changing the thickness of the SnO2 film, and adjusting the power density of incident UV light. The near-broken-gap band alignment of the BDD/SnO2 heterojunction and the existence of electrons in degenerate states in the valence band of BDD are the key to achieving BTBT. Moreover, BDD/SnO2 p+-n heterojunction UV photodetectors (PDs) prepared by radio-frequency magnetron sputtering exhibit a binary photoresponse, large open-circuit voltage (Voc-l), and high photo/dark current ratio (Ip/Id). Those behaviors can be produced through periodic on/off UV light irradiation and by changing tunneling, drift, and thermionic emission currents. Our work, which is the first to achieve a binary photoresponse by modulating BTBT in BDD/SnO2 heterojunctions, demonstrates the feasibility of extending BTBT theory to logical optoelectronic devices.

Transport and localization on dendrite-inspired flat band linear photonic lattices

The capacity of a physical system to transport and localize energy or information is usually linked to its spatial configuration. This is relevant for integration and transmission of signals as performed, for example, by the dendrites of neuronal cells. Inspired by recent works on the organization of spines on the surface of dendrites and how they promote localization or propagation of electrical impulses in neurons, here we propose a linear photonic lattice configuration to study how the geometric features of a dendrite-inspired lattice allows for the localization or propagation of light on a completely linear structure. We show that by increasing the compression of the photonic analogue of spines and thus, by increasing the coupling strength of the spines with the main chain (the “photonic dendrite”), flat band modes become prevalent in the system, allowing spatial localization in the linear – low energy – regime. Furthermore, we study the inclusion of disorder in the distribution of spines and show that the main features of ordered systems persist due to the robustness of the flat band states. Finally, we discuss if the photonic analog, having evanescent interactions, may provide insight into linear morphological mechanisms at work occurring in some biological systems, where interactions are of electric and biochemical origin.

Great Influence of Pressure and Isotope Effects on Nonradiative Charge Loss in Hybrid Organic-Inorganic Perovskites.

The intrinsic softness of hybrid organic-inorganic perovskites (HOIPs) allows their lattice and optoelectronic performance to be tunable to external pressure. Using nonadiabatic (NA) molecular dynamics, we demonstrate that a mild pressure accelerates hot electron relaxation and suppresses nonradiative electron-hole recombination in CH3NH3PbI3. Both processes are governed by NA coupling, which is enhanced between the electronic states of the quasi-continuous bands while is decreased between the band-edge states by reducing the electron-hole wave function overlap. Hydrogen/deuterium isotope exchange alleviates the pressure-induced NA coupling by increasing lattice rigidity and decreasing wave function overlap, slowing down both the hot electron relaxation and electron-hole recombination processes. The simulated time scales of sub-3 ps for hot electron relaxation and half nanoseconds for recombination agree well with the experiments. The study suggests that the isotope exchange can mitigate the pressure-caused fast losses of hot electrons and further prolong the charge carrier lifetime in HOIPs.

Effect of Stereochemically Active Electron Lone Pairs on Magnetic Ordering in Trivanadates.

Stereoactive electron lone pairs derived from filled 5/6s2 states of p-block cations are an intriguing electronic and geometric structure motif that have been exploited for diverse applications such as thermoelectrics, thermochromics, photocatalysis, and nonlinear optics. Layered trivanadates are dynamic intercalation hosts, where the insertion of cations can be used to tune electron correlation, charge localization, and magnetic ordering. However, the interaction of 5/6s2 stereoactive electron lone pairs with layered trivanadates remains unexplored. In this study, we contrast s- and p-block trivanadates and map off-centering in the coordination environment and reduction in symmetry arising from the stereochemical activity of lone pair cations to the emergence of filled antibonding lone-pair 6s2-O 2p hybridized states. The former is studied by high-resolution single-crystal X-ray diffraction studies of TlV3O8 and isostructural RbV3O8 to probe distinct differences in Tl and Rb coordination environments and the resulting modulation of V-V interactions in V3O8 slabs. The latter has been probed by variable-energy hard X-ray photoelectron spectroscopy (HAXPES) measurements, which manifest orbital-specific contributions from bonding and antibonding interactions of stereoactive Tl 6s2 electron lone pairs in TlV3O8. The spectroscopic assignment of valence band states to stereoactive lone pairs is further corroborated by first-principles electronic structure calculations, crystal orbital Hamilton population analyses, and electron localization function maps. The presence of the Tl 6s2 electron lone pair in TlV3O8 brings about the off-centering of Tl+ cations, which leads to anisotropy in Tl-O bonds. The off-centering of Tl ions weakens V-O bonds in one direction, which subsequently strengthens directional V-V coupling. Magnetic measurements reveal ferromagnetic signatures for both RbV3O8 and TlV3O8. However, the differences in V···V interactions significantly affect the energy balance of the superexchange interactions, resulting in an ordering temperature of 140 K for TlV3O8 as compared to 125 K for RbV3O8. The results demonstrate the distinctive effects of stereochemically active lone pairs in modifying electronic structure near the Fermi level and for mediating superexchange interactions.

Magnetic properties of the excited states of <sup>156</sup>Gd

Theoretical calculations within the framework of a phenomenological model with Coriolis mixing of states of low-lying positive-parity rotational bands were performed for 156Gd. The Coriolis interaction allows to explain the observed non-adiabaticity effects in the properties of the excited states. Reduced probabilities of the M1 transitions B(M1) and multipole mixing coefficients \(\delta ({{E{\text{2}}} \mathord{\left/ {\vphantom {{E{\text{2}}} {M{\text{1}}}}} \right.} {M{\text{1}}}})\) for transitions from vibrational states were calculated. The behavior of the probabilities of M1 transitions from the mixing states as a function of the total angular momentum was studied. The agreement of the theoretical results with experimental data is, in the whole, satisfactory.

Exotic quantum states in multilayer phosphorene nanoribbons in electric and magnetic fields

Using the tight-binding method, we modeled the energy spectra of multilayer phosphorene nanoribbons in a perpendicular electric field and in-plane magnetic field. Phosphorene nanosheets have a highly anisotropic honeycomb-like lattice. Their band gap is wider than that of their bulk counterparts, and armchair and zigzag edges of either skewed or regular type terminate the nanowire edges. Zigzag and various skewed edges support states whose wave functions decay exponentially from an edge. These states are virtually dispersionless and split the band gap. In principle, regular armchair edges do not host edge states. Thus, the energy spectrum in this case has a wide band gap. Here, we consider nanoribbons composed of multilayer phosphorene with regular armchair edges. A wide direct energy band gap exists when external fields are absent, but its width decreases when a perpendicular electric field is applied. The Dirac-like cones cross-section emerges at the zone center for a particular field value, named the lowest critical field. Although spin–orbit coupling was not included in the model, there is a small gap at the anticrossing site. The local density of states shows that the conduction- and valence-band states near the anticrossing are localized on the top and bottom surfaces of the nanoribbon. A thorough analysis of the interlayer coupling integrals indicates that for sufficiently thin phosphorene slabs, the electron and hole states at the opposite sides of the slab couple mutually strongly, despite the tendency of an external electric field to separate them. A further increase in the electric field induces an inversion between the conduction and valence band states in the zone center, which is inherent to topological insulators. However, sharp anticrossings at the zone center emerged for certain higher field values, named higher critical fields. Furthermore, when an in-plane magnetic field is applied, the conduction and valence band states shift, causing the dispersion to twist around the center of the k-space. Therefore, the band gap is indirect and closes for a sufficiently large magnetic field. A similar effect is observed in quantum spin Hall insulators, in which an in-plane magnetic field induces a semiconductor-to-semimetal transition. We conclude that the band inversion and topological-like features induced by external fields can be attributed to the strong interlayer coupling inherent to multilayered materials with anisotropic honeycomb lattices.

Nuclear Shape Transition, Triaxiality and Energy Staggering of $$\Upsilon$$-Band States for Even–Even Xenon Isotopic Chain

Nuclear Shape Transition, Triaxiality and Energy Staggering of $$\Upsilon$$-Band States for Even–Even Xenon Isotopic Chain

The Effect of Electron Escape Rate on the Nonlinear Dynamics of Quantum Dot Lasers under Optical Feedback

When theoretically investigating the nonlinear dynamics of quantum dot lasers (QDLs), the parameter value of the electron escape rate (Ce) is sometimes approximated to zero to simplify the calculation. However, the value of Ce is dependent on the energy interval between the ground state (GS) and the excited state (ES) in the conduction band and is affected by the operation temperature. As a result, such simplified approximation treatments may lead to inaccurate results. In this study, after considering the effect of Ce, we investigate the nonlinear dynamics of QDLs with and without optical feedback based on the asymmetric electron-hole carrier rate equation model. The simulation results show that without optical feedback, the lasing conditions for ES and GS in free-running QDLs are dependent on the value of Ce. A larger Ce is more helpful for the ES emission, and the GS emission will stop lasing if Ce is large enough. Through analyzing the dynamical characteristics of GS and ES in QDLs with optical feedback under different Ce values, it can be found that the dynamical characteristics are strongly correlative with Ce.

Time-resolved FTIR difference spectroscopy for the study of photosystem I with high potential naphthoquinones incorporated into the A1 binding site 2: Identification of neutral state quinone bands.

Time-resolved step-scan FTIR difference spectroscopy at 77K has been used to study photosystem I (PSI) from Synechocystis sp. PCC 6803 with four high-potential, 1,4-naphthoquinones (NQs) incorporated into the A1 binding site. The incorporated quinones are 2-chloro-NQ (2ClNQ), 2-bromo-NQ (2BrNQ), 2,3-dichloro-NQ (Cl2NQ), and 2,3-dibromo-NQ (Br2NQ). For completeness 2-methyl-NQ (2MNQ) was also incorporated and studied. Previously, PSI with the same quinones incorporated were studied in the, so-called, anion spectral region between 1550 and 1400cm-1 (Agarwala et al. in Biochim Biophys Acta 1864(1):148918, 2023). Here we focus on spectra in the previously unexplored 1400-1200cm-1 spectral region. In this region several bands are identified and assigned to the neutral state of the incorporated quinones. This is important as identification of neutral state quinone bands in the regular 1700-1600cm-1 region has proven difficult in the past. For neutral PhQ in PSI a broad, intense band appears at ~ 1300cm-1. For the symmetric di-substituted NQs (Cl2NQ/Br2NQ) a single intense neutral state band is found at ~ 1280/1269cm-1, respectively. For both mono-substituted NQs, 2ClNQ and 2BrNQ, however, two neutral state bands are observed at ~ 1280 and ~ 1250cm-1, respectively. These observations from time-resolved spectra agree well with conclusions drawn from absorption spectra of the NQs in THF, which are also presented here. Density functional theory based vibrational frequency calculations were undertaken allowing an identification of the normal modes associated with the neutral state quinone bands.

Surface Electronic Structure Engineering of Manganese Bismuth Tellurides Guided by Micro-Focused Angle-Resolved Photoemission.

Modification of the electronic structure of quantum matter by ad atom deposition allows for directed fundamental design of electronic and magnetic properties. This concept is utilized in the present study in order to tune the surface electronic structure of magnetic topological insulators based on MnBi2 Te4 . The topological bands of these systems are typically strongly electron-doped and hybridized with a manifold of surface states that place the salient topological states out of reach of electron transport and practical applications. In this study, micro-focused angle-resolved photoemission spectroscopy (microARPES) provides direct access to the termination-dependent dispersion of MnBi2 Te4 and MnBi4 Te7 during in situ deposition of rubidium atoms. The resulting band structure changes are found to be highly complex, encompassing coverage-dependent ambipolar doping effects, removal of surface state hybridization, and the collapse of a surface state band gap. In addition, doping-dependent band bending is found to give rise to tunable quantum well states. This wide range of observed electronic structure modifications can provide new ways to exploit the topological states and the rich surface electronic structures of manganese bismuthtellurides.

Band-structure based electrostatics model for ultra-thin-body double-gate silicon-on-insulator MOS devices

The effect of quantum confinement has become significant in terms of its impact on the scalability and electrostatics of ultra-thin-body double-gate MOSFETs. In this paper, we present a simplified model to account for the effect of quantum confinement, considering the contribution of the ground-state and the first excited state of the conduction band, on the electron carrier concentration, which when incorporated into the 1-D Poisson’s equation, enables the determination of the electrostatic potential. We establish the accuracy of the proposed model, over a wide range of process and electrical parameters, through aggressively benchmarking the electrostatics parameters obtained from the proposed model with results from the sp 3 d 5 tight-binding method (TBM), over a wide range of device temperatures. Furthermore, a simplified model for the integrated channel charge density is shown in the form of a diffusion layer charge where the thickness and potential of this layer, while being gate voltage dependent, enables the channel charge density obtained from the model to agree well with results from TBM. Through this physics based and accurate model for the integrated charge, a simplified understanding of the gate capacitance is shown as a series combination of the diffusion layer capacitance, strong-inversion capacitance and oxide capacitance, which includes the effects of structural confinement as well as charge confinement at low and high gate voltages, respectively.

In-Plane Electric-Field-Induced Orbital Hybridization of Excitonic States in Monolayer WSe_{2}.

The giant exciton binding energy and the richness of degrees of freedom make monolayer transition metal dichalcogenide an unprecedented playground for exploring exciton physics in 2D systems. Thanks to the well-energetically separated excitonic states, the response of the discrete excitonic states to the electric field could be precisely examined. Here we utilize the photocurrent spectroscopy to probe excitonic states under a static in-plane electric field. We demonstrate that the in-plane electric field leads to a significant orbital hybridization of Rydberg excitonic states with different angular momentum (especially orbital hybridization of 2s and 2p) and, consequently, optically actives 2p-state exciton. Besides, the electric-field controlled mixing of the high lying exciton state and continuum band enhances the oscillator strength of the discrete excited exciton states. This electric field modulation of the excitonic states in monolayer TMDs provides a paradigm of the manipulation of 2D excitons for potential applications of the electro-optical modulation in 2D semiconductors.

First-principles study of structural phase transitions and metallization of XPSe3 (X = Fe, Mn) under high pressure

The pressure-induced structural phase transition and metallization of FePSe3 and MnPSe3 are investigated from ambient pressure to 40 GPa by first-principles calculation. FePSe3 and MnPSe3 undergo reversible structural transitions from R3¯ structure to C2/m structure and then to P3¯1m structure. The structural phase transitions of FePSe3 are at about 6 GPa and 13 GPa, while the pressure points are at approximately 13 GPa and 25 GPa for MnPSe3, reflecting from pressure-dependent enthalpy calculation, cell volume collapses, and sudden changes of lattice parameters. The computed metallization transition is also observed at around 8 GPa and 16 GPa owing to energy-band closure for FePSe3 and MnPSe3, respectively. The metallic character of XPSe3 is strengthened with increasing pressure based on the electronic energy band and electron density of states. The layer sliding of atoms is revealed using the P2-P3 atom pair of XPSe3 during structural phase transitions. The paper is conducive to considering the electronic structure and metallization of transition metal thiophosphates XPSe3-type family under extreme conditions.

Systematic studies of the structural, optoelectronic and thermoelectric characteristics of Hafnium based zintl HfCu2X2 (X= N, P, As, Sb and Bi) compounds

By using first principles calculations the structural, optoelectronic and thermal properties of HfCu2X2 (X = N, P, As, Sb, Bi) belong to Zintl family are calculated via WIEN2K code. The volume of the unit cell is optimized at ground state by including modified Becke-Johnson (mBJ) potential. HfCu2X2 Zintl phase shows metallic behavior due to overlapping in between high symmetry Γ→K and Γ→M points and missing gap behavior between conduction and valence band. In TDOS, the major participation is due to copper (Cu) followed by Hafnium (Hf) and (X) elements, while in PDOS the strong hybridization for the necessary electrical trasportation between Cu-d of valence and (Hf-d and X-p) states of conduction bands is observed for the current studies. The attributes of optical are calculated via dielectric function such as real/imaginary parts with other optical constants like refractive index, absorption etc. The maximum reflection throughout occurs in the HfCu2Bi2 compound, while HfCu2Sb2 has the highest extinction coefficient, which indicates that it absorbs more photons than the others. Further evidence that all these materials are excellent absorbers and promising new candidates for high range frequency-energy optical devices. By using BoltzTrap transport theory, thermoelectric response of the Hf-based materials is investigated and reported between temperature range from 0 to 800 K. It can be seen that HfCu2As2 compound shows higher value of ZT that is 1.1 followed by HfCu2N2 and HfCu2Bi2 with values (1 and 0.9) at 50 K temperature. Further the compound HfCu2As2 depicts (n-type) while HfCu2Bi2 shows (p-type) nature due to the presence of Seebeck curves in these negative/positive regions within 50–550 K temperature range. Materials with strong thermoelectric capabilities are generally found in high reflectivity zones and potentially effective in preventing solar heating.

Machine learning method for 12C event classification and reconstruction in the active target time-projection chamber

Active target time projection chambers are important tools in low energy radioactive ion beams or gamma rays related researches. In this work, we present the application of machine learning methods to the analysis of data obtained from an active target time projection chamber. Specifically, we investigate the effectiveness of Visual Geometry Group (VGG) and the Residual neural Network (ResNet) models for event classification and reconstruction in decays from the excited 22+ state in 12C Hoyle rotation band. The results show that machine learning methods are effective in identifying 12C events from the background noise, with ResNet-34 achieving an impressive precision of 0.99 on simulation data, and the best performing event reconstruction model ResNet-18 providing an energy resolution of σE<77 keV and an angular reconstruction deviation of σθ<0.1 rad. The promising results suggest that the ResNet model trained on Monte Carlo samples could be used for future classifying and predicting experimental data in active target time projection chambers related experiments.

Enhancement of energy storage performance in lead‐free relaxor ferroelectric ceramics via band structure engineering

AbstractDielectric capacitors with excellent energy storage performance (ESP) are in great demand in the power electronics industry due to their high power density. For the dielectric materials, the dielectric breakdown strength (BDS) is the key factor to improve ESP, which is the focus and bottleneck of current research, especially in the relaxor ferroelectric (RFE) materials with already low residual polarization (Pr). Here, we stimulate the ESP of the BaTiO3 (BT)‐based RFE ceramics by band structure engineering. The Ta element is selected to enhance the band gap of doped ceramics, occupying Ti‐site in supercell of BT and optimizing the bonds length of Ti‐O bond to increase the energy band of Ti 3d states. In this way, the band gap of the doped ceramics is efficiently enhanced from 1.8 eV to 2.22 eV resulting in the large BDS. Prospectively, combined with the advantage of fine grain size, the highest recoverable energy storage density (Wrec) of 2.85 J/cm3 is obtained at 350 kV/cm and the ultra‐high energy efficiency (η) of 95.26% is found at 200 kV/cm. Our work reveals the relationship between elements doping in B‐site and band structure, being expected to benefit for designing energy storage materials.

Boundary ferromagnetism in zigzag edged graphene

The flat band of edge states that occur in the simple tight-binding lattice model of graphene with a zigzag edge have long been conjectured to take up a ferromagnetic configuration. In this work, we prove that, for a large class of interaction Hamiltonians that can be added to the tight-binding model, and at the first order in perturbation theory, the degeneracy of edge states is resolved in such a way that the ground state is in the maximal, spin j = N/2 representation of the spin symmetry, where N is the number of edge states.

DFT studies of BaTiO3

The structure of stable phases is investigated using first-principle calculations based on the functionals: LDA, GGA and newly developed general-purpose heavily constrained and appropriately normalized meta GGAfunctional (SCAN). The purpose of this study is to theoretically study the atomic displacements and band gap of the cubic, tetragonal, orthorhombic, rhombohedral perovskite phases for the comparison LDA, GGA-PBE and meta-GGA functionals using the density functional theory method. The obtained data of the density of states (DOS) showed that the values of the band gap energies are underestimated, and the DOS values show that the upper part (valence band) mainly consists of O 2p orbitals, the lower part (conduction band) consists of Ti 3d orbitals. The rhombohedral phase has a mixed composition of Ti states in the conduction band with a greater degree of 3dz2 than 3dxy. The values of the energies of the band gap (Egap) and the density of states show reasonable agreement with experimental and theoretical data. The LDA functional and, to a lesser extent, the GGA - PBE functional can also provide fairly accurate information about atomic displacements in these crystals. The values calculated by the SCAN functional do not differ much from the GGA and LDA functionals.

Scalar topological photonic nested meta-crystals and skyrmion surface states in the light cone continuum.

Topological photonics is rapidly expanding. However, discovering three-dimensional topological electromagnetic systems can be more challenging than electronic systems for two reasons. First, the vectorial nature of electromagnetic waves results in complicated band dispersions, and simple tight-binding-type predictions usually fail. Second, topological electromagnetic surface modes inside the light cone have very low quality factors (Q factors). Here, we propose the concept of scalar topological photonics to address these challenges. Our approach is experimentally validated by employing a nested meta-crystal configuration using connected coaxial waveguides. They exhibit scalar-wave-like band dispersions, making the search for photonic topological phases an easier task. Their surface states have skyrmion-like electric field distributions, resulting in a whole, bright surface state band inside the light cone continuum. As such, the topological surface states in our three-dimensional nested crystals can be exposed to air, making such systems well-suited for practical applications.