Tailoring the electronic and optical properties of CsAuCl₃ via rare-earth doping: A GGA + U + SOC DFT study for phosphor-converted LEDs and advanced optoelectronic applications

Chemical Physics, Год журнала: 2025, Номер unknown, С. 112696 - 112696

Опубликована: Март 1, 2025

Язык: Английский

The Impact of Nb Doping on Structural, Electronic, Magnetic and Optical Properties of Monolayer Mgo:DFT Study

Advanced Theory and Simulations, Год журнала: 2025, Номер unknown

Опубликована: Май 7, 2025

Abstract The effects of niobium (Nb) doping on the structural, electronic, magnetic, and optical properties monolayer (ML) magnesium oxide (MgO) are investigated using spin‐polarized density functional theory (DFT). Defect formation energy caculations reveal that Nb Mg site is energetically favorable. Structural analysis shows increases in all structural parameters, attributed to larger atomic radius compared Mg. Electronic band structure calculations indicate a reduction bandgap ML MgO, from 3.44 3.39 eV 3.0 for 6.25% 12.5% doping, respectively. total states suggests transition paramagnetic ferromagnetic behavior, along with shift toward half‐metallic doping. Notably, mean‐field combination DFT, temperature ( T ) Nb‐doped MgO predicted be 346 K. Furthermore, absorption studies significant enhancement coefficient, particularly visible spectrum, due These findings highlight potential applications spintronics optoelectronics, although further experimental validation required confirm these theoretical predictions.

Язык: Английский

First principle investigation of the structural, optoelectronic, mechanical and thermoelectric performance of Nb-Ti co-doped ZrO2

Chemical Physics, Год журнала: 2025, Номер unknown, С. 112800 - 112800

Опубликована: Май 1, 2025

Язык: Английский