Electronic and optical properties of core–shell InAlN nanorods: a comparative study via LDA, LDA-1/2, mBJ, HSE06, G₀W₀ and BSE methods

Abstract

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 understanding of their formation mechanism by...

Structural, optoelectronic, and magnetic behaviors of Li2BeTM (TM = V, Cr, Mn, Fe) Se4 compounds using DFT investigations

“…To get more attractive results, the DFT techniques have been exploited with the GGA+ TB-mBJ approximation in order to obtain an estimated value of the electronic band gap energies. It is noted in passing that more precise bandgaps might be obtained using the Heyd Scuseria Ernzerhof (HSE06) hybrid functional for investigating the electronic and the optical properties of such compounds [40]. However, it has been remarked that these techniques have been explored in other numerical codes including quantum espresso rather than the Wien2k software simulating one.…”

Density Functional Theory-Fed Phase Field Model for Semiconductor Nanostructures: The Case of Self-Induced Core–Shell InAlN Nanorods

“…Except where explicitly stated, the calculation setup adopted in this work is the one of the density-functional theory (DFT) within its Generalized Gradient Approximation (GGA) at the Perdew–Burke–Ernzerhof (PBE) level of theory as implemented in the Quantum Espresso code, , which employs plane-wave basis sets and projector augmented wave method (PAW) pseudopotentials. The methodology chosen for this work takes into account a recent comparative study of different levels of theory and their performance in terms of accuracy and efficiency in the specific context of the core–shell InAlN NRs …”

A tungsten-based metamaterial emitter for solar thermophotovoltaic systems

“…14,15 Nowadays, rapid advancements in various fields are driven by the continuous discovery of new materials and advancements in manufacturing methods. 16,17 Existing studies have demonstrated that methods such as the transfer matrix method, 18 rigorous coupled wave analysis 19 and the finite element method 20 are reliable for accurately calculating the radiation performance of emitters. Furthermore, by leveraging physical mechanisms such as surface plasmon resonance, 21 photonic crystal effects 22 and Fabry–Perot resonance, 23 emitters can be optimized to approach ideal performance.…”