Nonempirical hybrid functionals for band gaps of inorganic metal-halide perovskites

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Two-dimensional dopant layers (δ-layers) in semiconductors provide the high-mobility electron liquids (2DELs) needed for nanoscale quantum-electronic devices. Key parameters such as carrier densities, effective masses, and confinement thicknesses for 2DELs ...

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Foldable Hole-Transporting Materials for Merging Electronic States between Defective and Perfect Perovskite Sites

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Defective and perfect sites naturally exist within electronic semiconductors, and considerable efforts to reduce defects to improve the performance of electronic devices, especially in hybrid organic-inorganic perovskites (ABX(3)), are undertaken. Herein, ...

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The subject of the present work is discovery and in-depth characterization of a new class of functional materials. Tuning of the bond polarity and orbital occupation with a goal of establishing balance between localization and delocalization of electrons - ...

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Interface connection of functionalized carbon nanotubes for efficient and stable perovskite solar cells

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The ionic defects of hetero-junction interfaces always attract and trap carriers via surface electrostatic forces, which are crucial for the efficiency and intrinsic stability of perovskite solar cells (PSCs). Herein, functionalized carbon nanotubes (CNTs) ...

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Berry curvature dipole generation and helicity-to-spin conversion at symmetry-mismatched heterointerfaces

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The Berry curvature dipole (BCD) is a key parameter that describes the geometric nature of energy bands in solids. It defines the dipole-like distribution of Berry curvature in the band structure and plays a key role in emergent nonlinear phenomena. The th ...

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A 128-kbit GC-eDRAM With Negative Boosted Bootstrap Driver for 11.3x Lower-Refresh Frequency at a 2.5% Area Overhead in 28-nm FD-SOI

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Gain-cell embedded DRAM (GC-eDRAM) is a high-density logic-compatible alternative to conventional static random-access memory (SRAM) and embedded DRAM (eDRAM). However, GC-eDRAM suffers from a reduced data retention time (DRT) at deeply-scaled process node ...

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Unraveling the Effect of the Chemical and Structural Composition of ZnxNi1-xFe2O4 on the Electron Transfer at the Electrochemical Interface

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In order to deepen the understanding of the role of transition metal oxides in electron transfer at the electrochemical interface, the performance of ZnxNi1-xFe2O4 (x = 0, 0.2, 0.4, 0.6, 0.8, 1) nanomaterials in electrochemical sensing is studied. Nanomate ...

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Chemical Trend of Nonradiative Recombination in Cu(In,Ga)Se2 Alloys

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Nonradiative recombination in Cu(In,Ga)Se2 (CIGS) solar cells has long been attributed to the antisite defects MCu (M = In, Ga), but the underlying mechanism is still elusive. Using rigorous first-principles calculations, we demonstrate that the antisites ...

American Physical Society (APS)2023

Magnon-phonon interactions enhance the gap at the Dirac point in the spin-wave spectra of CrI3 two-dimensional magnets

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Recent neutron-diffraction experiments in honeycomb CrI3 quasi-2D ferromagnets have evinced the existence of a gap at the Dirac point in their spin-wave spectra. The existence of this gap has been attributed to strong in-plane Dzyaloshinskii-Moriya or Kita ...

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Self-Interaction and Polarons in Density Functional Theory

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The electron self-interaction is a long-standing problem in density functional theory and is particularly critical in the description of polarons. Polarons are quasiparticles involving charge localization coupled with self-induced lattice distortions. Sinc ...

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Automated mixing of maximally localized Wannier functions into target manifolds

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Maximally localized Wannier functions (MLWFs) are widely used in electronic-structure calculations. We have recently developed automated approaches to generate MLWFs that represent natural tight-binding sets of atomic-like orbitals; these describe accurate ...

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Investigation of thermoelectric nanomaterials

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Thermoelectric conversion remains an active research field in light of its potential to enhance energy efficiency by waste heat recovery in a noise and wear-free manner. Nanostructuring is responsible for most of the recently reported improvements of the ...

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