DPG Phi
Verhandlungen
Verhandlungen
DPG

Dresden 2011 – scientific programme

Parts | Days | Selection | Search | Updates | Downloads | Help

HL: Fachverband Halbleiterphysik

HL 44: Poster Session I

HL 44.100: Poster

Tuesday, March 15, 2011, 18:00–21:00, P3

Electronic structure of ZrSxSe2−x by density functional theory — •Ailakbar Ghafari1, Arash Bouchani2, Mohamed Moustafa1, Christoph Janowitz1, Helmut Dwelk1, and Recardo Manzke11Institut für Physik, Humboldt-Universität zu Berlin, Newtonstr. 15, D-12489 Berlin, Germany — 2Physics Department, Islamic Azad University, Kermanshah Branch, Iran

The electronic properties of the ZrSxSe2−x (x varies between zero and two) semiconductors have been calculated by density functional theory (using the Wien2K code) employing the full potential Hamiltonian within the Generalized Gradient Approximation (GGA) method. The results obtained for the end members of the series, i.e. ZrS2 and ZrSe2 reveal that the valence band maximum and conduction band minimum are located at Γ and between Γ and K respectively which is in agreement with our photoemission experimental data. Trends in the electronic structure for the whole substitution series are discussed.

100% | Mobile Layout | Deutsche Version | Contact/Imprint/Privacy
DPG-Physik > DPG-Verhandlungen > 2011 > Dresden