A first-principles study on alkaline earth metal atom substituted monolayer boron nitride (BN)

Abstract

This paper presents first-principles density functional theory (DFT) calculations for the structural, electronic, magnetic and optical properties of monolayer boron nitride (BN) doped with different alkaline earth metal (AEM) atoms.

First principle study of lead‐free double perovskites halidesRb2Pd(Cl/Br)6for solar cells and renewable energy devices: A quantumDFT

“…Optical applications of bilayer graphene has been studied extensively, which is thermodynamically stable. [6][7][8] The perovskite materials of ABX 3 type where A is an organic or inorganic cation, B is inorganic cation and X is an anion (halide). 9 Perovskite materials have various applications in optoelectronics, for example, solar cells, 10,11 light-emitting diodes, 12,13 photodetectors, 14,15 X-ray detectors, 16,17 ambipolar phototransistors, 18 and lasers.…”

Tailoring spintronic and opto-electronic characteristics of bilayer AlN through MnOx clusters intercalation; an ab initio study

“…Adopting ab initio DFT calculations in Generalized Gradient Approximation (GGA) [49][50][51] implemented in Vienna Ab initio Simulation Package (VASP version 5.2.2), [52][53][54] the electronic, magnetic and optical behaviors of MnO x (i.e., Mn, MnO, MnO 2 , MnO 3 and MnO 4 ) intercalated BL/AlN were studied in detail. A 4 Â 3 supercell structure was adopted for Bilayer AlN (BL/AlN) 55,56 and the computations were carried out through plane-wave basis set with ultraso psuedopotentials 52,57 having 450 eV cut-off energy. All computations were performed in spin polarized mode.…”

First‐principles investigation of electronic and optical properties of H‐doped FeS 2

“…The exploring the sustaining, clear and high effective energy is very urgent because of the global energy crisis and environmental pollution 1‐9 . Molecular hydrogen (H 2 ) is regarded as the attractive energy carrier compared to the conventional fossil fuel 10‐15 .…”