First-principles calculations to investigate structural and electronic properties of novel halides ZrIX (X= Cl, Br) for photovoltaic application
In order to meet the increasing need for proficient photovoltaic materials, the electronic,
structural, optical, and photovoltaic performance of ZrX 2 (X= Cl, Br, I) and ZrIX (X= Cl, Br) …
structural, optical, and photovoltaic performance of ZrX 2 (X= Cl, Br, I) and ZrIX (X= Cl, Br) …
Structural, electronic, and optical properties of SnBr2 monolayer by density functional approach
The structural, electronic, and optical properties of the SnBr 2 monolayer are examined by
density functional theory (DFT). The projected augmented wave (PAW) is used to define a …
density functional theory (DFT). The projected augmented wave (PAW) is used to define a …
Electronic and optical properties of alkaline earth halides MX2 (M= group-II; X= group-VII) from monolayers to bulk: Anti-reflecting applications
H Alavi-Rad, SB Touski - Physica B: Condensed Matter, 2024 - Elsevier
In this work, the structural, electrical, and optical properties of alkaline earth halide
monolayers with MX 2 (M= alkaline earth metals; X= halogens) monolayers are studied. The …
monolayers with MX 2 (M= alkaline earth metals; X= halogens) monolayers are studied. The …
First principles prediction of the stable MgFCl Janus monolayer with tunable properties
Herein, we introduce a new Janus monolayer, namely MgFCl, where its structural,
electronic, and optical properties are systematically investigated by means of first-principles …
electronic, and optical properties are systematically investigated by means of first-principles …