title: Ab initio study of II-(VI)2 dichalcogenides.
abstract: 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.
authors.affiliation: Institut de R&D sur l'énergie photovoltaïque (IRDEP), UMR 7174-EDF-CNRS-ENSCP, 6 quai Watier, 78401 Chatou Cedex, France. polsson@kth.se
authors.forename: P
authors.initials: P
authors.lastname: Olsson
authors.forename: J
authors.initials: J
authors.lastname: Vidal
authors.forename: D
authors.initials: D
authors.lastname: Lincot