Berlin 2015 – wissenschaftliches Programm

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DS: Fachverband Dünne Schichten

DS 36: Poster Session I

DS 36.23: Poster

Donnerstag, 19. März 2015, 09:30–12:00, Poster A

Introducing band gap states in MoS₂ monolayers by triangular defects — Tommy Lorenz^1,2, Peter Zahn¹, •Sibylle Gemming^1,3, Artur Erbe¹, and Gotthard Seifert² — ¹Institute of Ion Beam Physics and Materials Research, Helmholtz-Zentrum Dresden - Rossendorf e.V., 01314 Dresden, Germany. — ²Theoretical Chemistry, TU Dresden, 01062 Dresden, Germany. — ³Theoretical Physics, Faculty of Sciences, TU Chemnitz, 09107 Chemnitz, Germany.

Triangular defects in MoS₂ monolayers and their influence on the electronic structure have been studied using the density-functional based tight-binding (DFTB) method. Systems with different defect sizes and concentrations have been compared to find out how these parameters affect the electronic properties of MoS₂ monolayers. Furthermore, two different ways to saturate the defect edges were used to compare their influence. The density of states (DOS) calculations show the presence of additional states in the HOCO-LUCO-Gap of pristine MoS₂ even for small defects in a low concentration. These localized mid-gap states mainly arise from d-orbitals of the molybdenum atoms at the defect edges and their number increases with an increasing defect size. Due to the fact that the molybdenum d-states dominate the valence and conduction band edges of MoS₂, additional states arise in the band gap, which may impact the electronic transport through the layer.