Strain Dependent Electronic Properties of Hexagonal Monolayer Boron Phosphide with GPAW using GLLB-SC and PBE
In: Gazi Üniversitesi Fen Bilimleri Dergisi, Jg. 11 (2023), Heft 3, S. 643-651
Online
academicJournal
Zugriff:
The electronic properties of the hexagonal Boron Phosphide (h-BP) monolayer have been investigated by first-principles calculations. The electronic band structure of the h-BP monolayer has been calculated using GPAW with PBE and GLLB-SC exchange correlations (XCs). The energy band gaps of the h-BP monolayer are found to be 0.89 eV and 1.05 eV for PBE and GLLB-SC, respectively. It is shown that GLLB-SC in calculations as XC ensures a more accurate energy band gap than the PBE. As well as the electronic calculations of the unstrained h-BP monolayer, the strain calculations are performed between +5 and -5 %. The strain in the h-BP monolayer changed the energy band gap between 0.78 eV and 1.24 eV for GLLB-SC and between 0.66 eV and 1 eV for PBE. In this applied strain range the studied structure shows the direct band gap semiconductor behavior.
Titel: |
Strain Dependent Electronic Properties of Hexagonal Monolayer Boron Phosphide with GPAW using GLLB-SC and PBE
|
---|---|
Autor/in / Beteiligte Person: | Polat, NARİN |
Link: | |
Zeitschrift: | Gazi Üniversitesi Fen Bilimleri Dergisi, Jg. 11 (2023), Heft 3, S. 643-651 |
Veröffentlichung: | Gazi University, 2023 |
Medientyp: | academicJournal |
ISSN: | 2147-9526 (print) |
DOI: | 10.29109/gujsc.1174758 |
Schlagwort: |
|
Sonstiges: |
|