de.mpg.escidoc.pubman.appbase.FacesBean
Deutsch
 
Hilfe Wegweiser Datenschutzhinweis Impressum Kontakt
  DetailsucheBrowse

Datensatz

DATENSATZ AKTIONENEXPORT
  Insights into Intrinsic Defects and the Incorporation of Na and K in the Cu2ZnSnSe4 Thin-Film Solar Cell Material from Hybrid-Functional Calculations

Ghorbani, E., Kiss, J., Mirhosseini, H., Schmidt, M., Windeln, J., Kuehne, T. D., et al. (2016). Insights into Intrinsic Defects and the Incorporation of Na and K in the Cu2ZnSnSe4 Thin-Film Solar Cell Material from Hybrid-Functional Calculations. The Journal of Physical Chemistry C, 120(4), 2064-2069. doi:10.1021/acs.jpcc.5b11022.

Item is

Basisdaten

einblenden: ausblenden:
Datensatz-Permalink: http://hdl.handle.net/11858/00-001M-0000-0029-D380-B Versions-Permalink: http://hdl.handle.net/21.11116/0000-0001-69E0-C
Genre: Zeitschriftenartikel

Externe Referenzen

einblenden:

Urheber

einblenden:
ausblenden:
 Urheber:
Ghorbani, Elaheh1, Autor
Kiss, Janos2, Autor              
Mirhosseini, Hossein2, Autor              
Schmidt, Markus1, Autor
Windeln, Johannes1, Autor
Kuehne, Thomas D.1, Autor
Felser, Claudia3, Autor              
Affiliations:
1External Organizations, escidoc:persistent22              
2Inorganic Chemistry, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, escidoc:1863425              
3Claudia Felser, Inorganic Chemistry, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, escidoc:1863429              

Inhalt

einblenden:
ausblenden:
Schlagwörter: -
 Zusammenfassung: We have performed density functional theory calculations using the HSE06 hybrid functional to investigate the energetics, atomic, and electronic structure of intrinsic defects as well as Na and K impurities in the kesterite structure of the Cu2ZnSnSe4 (CZTSe) solar cell material. We found that both Na and K atoms prefer to be incorporated into this material as substitutional defects in the Cu sublattice. At this site highly stable (Na-Na), (K-K), and (Na-K) dumbbells can form. While Na interstitial defects are stable in CZTSe, the formation of K interstitial defects is unlikely. In general, the calculated formation energies for Na-related defects are always lower compared to their K-related counterparts. On the basis of thermodynamic charge transition level calculations, we can conclude that the external defects are harmless except Na-sn and K-sn. These defects induce gap states that might be detrimental for the device performance.

Details

einblenden:
ausblenden:
Sprache(n): eng - Englisch
 Datum: 2016-01-062016-01-06
 Publikationsstatus: Im Druck publiziert
 Seiten: -
 Ort, Verlag, Ausgabe: -
 Inhaltsverzeichnis: -
 Art der Begutachtung: -
 Identifikatoren: ISI: 000369772900006
DOI: 10.1021/acs.jpcc.5b11022
 Art des Abschluß: -

Veranstaltung

einblenden:

Entscheidung

einblenden:

Projektinformation

einblenden:

Quelle 1

einblenden:
ausblenden:
Titel: The Journal of Physical Chemistry C
  Kurztitel : J. Phys. Chem. C
Genre der Quelle: Zeitschrift
 Urheber:
Affiliations:
Ort, Verlag, Ausgabe: Washington DC : American Chemical Society
Seiten: - Band / Heft: 120 (4) Artikelnummer: - Start- / Endseite: 2064 - 2069 Identifikator: ISSN: 1932-7447
CoNE: http://pubman.mpdl.mpg.de/cone/journals/resource/954926947766