First-principles study of the structure and band structure of Ga2Se3

First-principles study of the structure and band structure of Ga2Se3

Our first-principles calculations show that the ordering of stoichiometric cation vacancies in Ga2Se3 has a large influence on the bandgap, up to 0.55 eV. Therein, the zigzag-line vacancy-ordered Ga2Se3 has the maximum bandgap (∼2.56 eV direct bandgap), and the straight-line vacancy-ordered Ga2Se3 h...

Ausführliche Beschreibung

Gespeichert in:
Bibliographische Detailangaben
Veröffentlicht in:Journal of physics. Condensed matter 2013-06, Vol.25 (22), p.225503-225503
Hauptverfasser: Huang, Gui-Yang, Abdul-Jabbar, N M, Wirth, B D
Format: Artikel
Sprache:eng
Schlagworte:
Condensed matter: electronic structure, electrical, magnetic, and optical properties
Condensed matter: structure, mechanical and thermal properties
Electron density of states and band structure of crystalline solids
Electron states
Exact sciences and technology
Inorganic compounds
Physics
Semiconductor compounds
Structure of solids and liquids
crystallography
Structure of specific crystalline solids
Online-Zugang:Volltext
Tags: Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
Beschreibung
Zusammenfassung:Our first-principles calculations show that the ordering of stoichiometric cation vacancies in Ga2Se3 has a large influence on the bandgap, up to 0.55 eV. Therein, the zigzag-line vacancy-ordered Ga2Se3 has the maximum bandgap (∼2.56 eV direct bandgap), and the straight-line vacancy-ordered Ga2Se3 has the minimum bandgap (∼1.99 eV indirect bandgap) at 0 K, according to scGW calculations. The bandgap difference (0.55 eV) is almost the same for normal density functional theory (DFT) calculations, hybrid DFT calculations and GW calculations. The calculation results are consistent with the experimental bandgap range of 2.0-2.6 eV at room temperature. Also, hydrostatic pressure (
ISSN:0953-8984
1361-648X
DOI:10.1088/0953-8984/25/22/225503