Change search
ReferencesLink to record
Permanent link

Direct link
Ab initio study of II-(VI)(2) dichalcogenides
KTH, School of Engineering Sciences (SCI), Physics, Reactor Physics.ORCID iD: 0000-0002-2381-3309
2011 (English)In: Journal of Physics: Condensed Matter, ISSN 0953-8984, E-ISSN 1361-648X, Vol. 23, no 40, 405801- p.Article in journal (Refereed) Published
Abstract [en]

The structural stabilities of the (Zn, Cd) (S, Se, Te)(2) dichalcogenides have been determined ab initio. These compounds are shown to be stable in the pyrite phase, in agreement with available experiments. Structural parameters for the ZnTe(2) pyrite semiconductor compound proposed here are presented. The opto-electronic properties of these dichalcogenide compounds have been calculated using quasiparticle GW theory. Bandgaps, band structures and effective masses are proposed as well as absorption coefficients and refraction indices. The compounds are all indirect semiconductors with very flat conduction band dispersion and high absorption coefficients. The work functions and surface properties are predicted. The Te and Se based compounds could be of interest as absorber materials in photovoltaic applications.

Place, publisher, year, edition, pages
2011. Vol. 23, no 40, 405801- p.
Keyword [en]
Ab initio, Ab initio study, Absorber material, Absorption coefficients, Band gaps, Dichalcogenides, Effective mass, Indirect semiconductor, Optoelectronic properties, Photovoltaic applications, Quasi particles, Refraction index, Semiconductor compounds, Structural parameter, Structural stabilities, Electronic properties, Stability, Surface properties, Zinc compounds, Semiconducting selenium compounds
National Category
Physical Sciences
URN: urn:nbn:se:kth:diva-45587DOI: 10.1088/0953-8984/23/40/405801ISI: 000295841800019ScopusID: 2-s2.0-80053323454OAI: diva2:454276
QC 20111107Available from: 2011-11-07 Created: 2011-10-31 Last updated: 2011-11-07Bibliographically approved

Open Access in DiVA

No full text

Other links

Publisher's full textScopus

Search in DiVA

By author/editor
Olsson, Pär
By organisation
Reactor Physics
In the same journal
Journal of Physics: Condensed Matter
Physical Sciences

Search outside of DiVA

GoogleGoogle Scholar
The number of downloads is the sum of all downloads of full texts. It may include eg previous versions that are now no longer available

Altmetric score

Total: 18 hits
ReferencesLink to record
Permanent link

Direct link