In silico modeling: electronic properties of phosphorene monoflakes and biflakes substituted with Al, Si, and S heteroatoms

This contribution explores the systematic substitution of phosphorene monoflakes (Mfs) and biflakes (Bfs) with aluminum, silicon, and sulfur. These systems were investigated using density functional theory employing the TPSS exchange-correlation functional and complete active space self-consistent f...

Ausführliche Beschreibung

Gespeichert in:

Bibliographische Detailangaben
Veröffentlicht in:	Journal of molecular modeling 2021-06, Vol.27 (6), p.171-171, Article 171
Hauptverfasser:	de la Garza, Cesar Gabriel Vera, Rodriguez, Luis Daniel Solis, Fomine, Serguei, Vallejo Narváez, Wilmer E.
Format:	Artikel
Sprache:	eng
Schlagworte:	Aluminum Atomic properties Characterization and Evaluation of Materials Chemistry Chemistry and Materials Science Computer Appl. in Life Sciences Computer Applications in Chemistry Density functional theory Doping Electron affinity Electronic properties Energy gap Hole mobility Ionization potentials Molecular Medicine Original Paper Phosphorene Self consistent fields Silicon Substitutes Theoretical and Computational Chemistry
Online-Zugang:	Volltext
Tags:	Tag hinzufügen Keine Tags, Fügen Sie den ersten Tag hinzu!

Schreiben Sie den ersten Kommentar!