Ab initio study of II-(VI)(2) dichalcogenides
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
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.
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
IdentifiersURN: urn:nbn:se:kth:diva-45587DOI: 10.1088/0953-8984/23/40/405801ISI: 000295841800019ScopusID: 2-s2.0-80053323454OAI: oai:DiVA.org:kth-45587DiVA: diva2:454276
QC 201111072011-11-072011-10-312011-11-07Bibliographically approved