DFT-1/2 and shell DFT-1/2 methods: electronic structure calculation for semiconductors at LDA complexity
It is known that the Kohn–Sham eigenvalues do not characterize experimental excitation
energies directly, and the band gap of a semiconductor is typically underestimated by local …
energies directly, and the band gap of a semiconductor is typically underestimated by local …
Improved LDA-1/2 method for band structure calculations in covalent semiconductors
Abstract The LDA-1/2 method for self-energy correction is a powerful tool for calculating
accurate band structures of semiconductors, while kee** the computational load as low as …
accurate band structures of semiconductors, while kee** the computational load as low as …
Electronic and optical properties of core–shell InAlN nanorods: a comparative study via LDA, LDA-1/2, mBJ, HSE06, G 0 W 0 and BSE methods
Currently, self-induced InAlN core–shell nanorods enjoy an advanced stage of accumulation
of experimental data from their growth and characterization as well as a comprehensive …
of experimental data from their growth and characterization as well as a comprehensive …
Measuring and modeling the growth dynamics of self-catalyzed GaP nanowire arrays
The bottom-up fabrication of regular nanowire (NW) arrays on a masked substrate is
technologically relevant, but the growth dynamic is rather complex due to the superposition …
technologically relevant, but the growth dynamic is rather complex due to the superposition …
Electronic properties of wurtzite-phase InP nanowires determined by optical and magneto-optical spectroscopy
Thanks to their peculiar shape and dimensions, semiconductor nanowires (NWs) are
emerging as building components of novel devices. The presence of wurtzite (WZ) phase in …
emerging as building components of novel devices. The presence of wurtzite (WZ) phase in …
A new “off-on-off” Schiff base from quinoline and thiophene as a fluorescent sensor for sequential monitoring Ga3+ and Pd2+
M Kang, S Jiang, Y Liu, K Wei, P Liu, X Yang… - … of Photochemistry and …, 2023 - Elsevier
Abstract A Schiff base (E) N'-(2-hydroxybenzylidene)-1-(quinolin-8-yl)-5-(thiophen-2-yl)-1H-
pyrazole-3-carbohydrazide (N1) was designed and synthesized from 1-(quinolin-8-yl)-5 …
pyrazole-3-carbohydrazide (N1) was designed and synthesized from 1-(quinolin-8-yl)-5 …
Design of high-Q passband filters implemented through multipolar all-dielectric metasurfaces
We propose a novel class of ultrathin high-Q passband filters designed by properly
combining different multipolar resonances sustained by an all-dielectric metasurface. A …
combining different multipolar resonances sustained by an all-dielectric metasurface. A …
New insights into the Li-storage mechanism in α-Ga2O3 anode and the optimized electrode design
Fundamental insights into Li storage mechanism in α-Ga 2 O 3 allow manipulating materials
with improved electrochemical performance. Here, conversion reactions coupled with …
with improved electrochemical performance. Here, conversion reactions coupled with …
Limits for absorption and scattering by core-shell nanowires in the visible spectrum
Testing the limits in performance of device setups with respect to sizes and oscillation
frequencies by trying every single combination of the available media can give a set of …
frequencies by trying every single combination of the available media can give a set of …
Electronic properties of wurtzite GaAs: A correlated structural, optical, and theoretical analysis of the same polytypic GaAs nanowire
III-V compound semiconductor nanowires are generally characterized by the coexistence of
zincblende and wurtzite structures. So far, this polytypism has impeded the determination of …
zincblende and wurtzite structures. So far, this polytypism has impeded the determination of …