Dresden 2011 – scientific programme

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HL: Fachverband Halbleiterphysik

HL 44: Poster Session I

HL 44.100: Poster

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

Electronic structure of ZrS_xSe_2−x by density functional theory — •Ailakbar Ghafari¹, Arash Bouchani², Mohamed Moustafa¹, Christoph Janowitz¹, Helmut Dwelk¹, and Recardo Manzke¹ — ¹Institut 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 ZrS_xSe_2−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.