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Truly Concomitant and Independently Expressed Short- and Long-Term Plasticity in a Bi <sub/>2</sub> O <sub/>2</sub> Se-Based Three-Terminal Memristor
摘要： Concomitance of diverse synaptic plasticity across different timescales produces complex cognitive processes. To achieve comparable cognitive complexity in memristive neuromorphic systems, devices that are capable of emulating short-term (STP) and long-term plasticity (LTP) concomitantly are essential. In existing memristors, however, STP and LTP can only be induced selectively because of the inability to be decoupled using different loci and mechanisms. In this work, the first demonstration of truly concomitant STP and LTP is reported in a three-terminal memristor that uses independent physical phenomena to represent each form of plasticity. The emerging layered material Bi2O2Se is used for memristors for the first time, opening up the prospects for ultrathin, high-speed, and low-power neuromorphic devices. The concerted action of STP and LTP allows full-range modulation of the transient synaptic efficacy, from depression to facilitation, by stimulus frequency or intensity, providing a versatile device platform for neuromorphic function implementation. A heuristic recurrent neural circuitry model is developed to simulate the intricate “sleep–wake cycle autoregulation” process, in which the concomitance of STP and LTP is posited as a key factor in enabling this neural homeostasis. This work sheds new light on the development of generic memristor platforms for highly dynamic neuromorphic computing.
关键词： Bi2O2Se,hybrid density functional calculations,long-term plasticity,short-term plasticity,three-terminal memristors
更新于2025-09-23 15:21:01
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Electronic and Vibrational Properties of TiS <sub/>2</sub> , ZrS <sub/>2</sub> , and HfS <sub/>2</sub> : Periodic Trends Studied by Dispersion-Corrected Hybrid Density Functional Methods
摘要： The electronic and vibrational properties of TiS2, ZrS2, and HfS2 have been studied using dispersion corrected hybrid density functional methods. The periodic trends in electronic band structures, electronic transport coefficients, IR and Raman spectra, and phonon dispersion relations were investigated. Comparison to the available experimental data shows that the applied DFT methodology is suitable for the investigation of the layered transition metal dichalcogenide materials with weak interlayer Van der Waals interactions. The choice of damping function in the D3 dispersion correction proved to have surprisingly large effect. Systematic investigation of the periodic trends within group 4 disulfides reveals that TiS2 shows many differences to ZrS2 and HfS2 due to the more covalent M–S bonding in TiS2. ZrS2 and HfS2 mainly show differences for properties where the atomic mass plays a role. All three compounds show similar Seebeck coefficients, but clear differences in the relative electrical conductivity of cross- and in-plane directions. The transport and vibrational properties of thin TiS2 single crystals were also investigated experimentally.
关键词： ZrS2,HfS2,dispersion corrected hybrid density functional methods,thermoelectric properties,periodic trends,vibrational properties,electronic properties,TiS2
更新于2025-09-23 15:21:01
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: Why Sn substitution should be preferred to Pb vacancy for optimum solar cell efficiency
摘要： Methylammonium lead halide (MAPbI3) perovskite has emerged as one of the frontier optoelectronic semiconductors. To avoid lead toxicity, the role of Sn substitution and Pb vacancy (Pb-(cid:2)) are addressed in regulating stability and solar cell ef?ciency of MAPb1?X ?Y SnX (cid:2)Y I3 perovskite using hybrid density functional theory (DFT). The role of spin-orbit coupling (SOC) and the electron’s self-interaction error are examined carefully. We ?nd to reduce the Pb content from pristine MAPbI3, Sn substitution has a more favorable thermodynamic stability than creating Pb-(cid:2). Moreover, on substituting Sn, due to strong s-p and p-p couplings, the lower parts of the conduction band gets shifted downwards, which results in the reduction of the band gap (direct). This further helps us to get a high optical absorption coef?cient (redshifted) and maximum solar cell ef?ciency in MAPb1?X SnX I3 for 0 < X (cid:2) 0.5.
关键词： spin-orbit coupling,MAPbI3,solar cell efficiency,Pb vacancy,thermodynamic stability,Sn substitution,Methylammonium lead halide,hybrid density functional theory,optical absorption coefficient
更新于2025-09-19 17:13:59
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Exciton Peierls mechanism and universal many-body gaps in carbon nanotubes
摘要： “Metallic” carbon nanotubes exhibit quasiparticle gaps when isolated from a screening environment. The gap-opening mechanism is expected to be of electronic origin, but the precise nature is debated. In this work, we show that hybrid density functional theory predicts a set of excitonic instabilities capable of opening gaps of the size found in experiment. The excitonic instabilities are coupled to vibrational modes and, in particular, the modes associated with the (cid:2) ? E2g and K ? A(cid:2) 1 Kohn anomalies of graphene, inducing Peierls lattice distortions with a strong electron-phonon coupling. In the larger tubes, the longitudinal optical phonon mode becomes a purely electronic dimerization that is fully symmetry conserving in the zigzag and chiral tubes, but breaks the symmetry in the armchair tubes. The resulting gaps are universal (i.e., independent of chirality) and scale as 1/R with tube radius.
关键词： exciton Peierls mechanism,electron-phonon coupling,many-body gaps,carbon nanotubes,hybrid density functional theory
更新于2025-09-11 14:15:04
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Two-dimensional CdS/g-C6N6 heterostructure used for visible light photocatalysis
摘要： We have calculated and discussed the electronic and optical properties of two-dimensional (2D) CdS/g-C6N6 heterostructures by using hybrid density functional of HSE06. The CdS and g-C6N6 can form CdS/g-C6N6 heterostructures through weak van der Waals (vdW) interactions. The CdS/g-C6N6 composites are indirect bandgap semiconductors and type-II heterostructures. The visible light absorbtion of CdS/g-C6N6 composites is obviously improved, and the band alignment is bene?cial for spontaneous water redox reactions. Furthermore, the electrons migrating from CdS layer to g-C6N6 leads to the built-in electric ?eld formation, which promotes the e?ective separation of photogenerated carriers. These factors imply CdS/g-C6N6 composites are promising visible light water-splitting photocatalysts.
关键词： CdS/g-C6N6,Hybrid density functional,Photocatalytic water-splitting,Heterostructure
更新于2025-09-10 09:29:36
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First-Principles Study of Point Defects in GaAs/AlAs Superlattice: the Phase Stability and the Effects on the Band Structure and Carrier Mobility
摘要： Advanced semiconductor superlattices play important roles in critical future high-tech applications such as aerospace, high-energy physics, gravitational wave detection, astronomy, and nuclear related areas. Under such extreme conditions like high irradiative environments, these semiconductor superlattices tend to generate various defects that ultimately may result in the failure of the devices. However, in the superlattice like GaAs/AlAs, the phase stability and impact on the device performance of point defects are still not clear up to date. The present calculations show that in GaAs/AlAs superlattice, the antisite defects are energetically more favorable than vacancy and interstitial defects. The AsX (X = Al or Ga) and XAs defects always induce metallicity of GaAs/AlAs superlattice, and GaAl and AlGa antisite defects have slight effects on the electronic structure. For GaAs/AlAs superlattice with the interstitial or vacancy defects, significant reduction of band gap or induced metallicity is found. Further calculations show that the interstitial and vacancy defects reduce the electron mobility significantly, while the antisite defects have relatively smaller influences. The results advance the understanding of the radiation damage effects of the GaAs/AlAs superlattice, which thus provide guidance for designing highly stable and durable semiconductor superlattice based electronic and optoelectronics for extreme environment applications.
关键词： Point defect,Electrical properties,GaAs/AlAs superlattice,Hybrid density functional theory
更新于2025-09-04 15:30:14