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MM: Fachverband Metall- und Materialphysik

MM 73: Focus Session: Frontiers of Electronic-Structure Theory: Correlated Electron Materials VIII (joint session O/TT/MM/DS/CPP)

MM 73.2: Vortrag

Freitag, 16. März 2018, 10:45–11:00, HL 001

Strain on molybdenum disulfide sheets with defects from first principles — •Mohammad Bahmani¹, Mahdi Faghihnasiri², and Thomas Frauenheim¹ — ¹BCCMS, Physics Department, Bremen University, Bremen, Germany — ²Physics Department, Shahrood University of Technology, Shahrood, Iran

Single layer of transition metal dichalcogenides(TMDCs) are under intense investigations since the discovery of unique characteristics of 2D and Vann der Waals layered materials. They are predicted to be the most promising structure for various future nanoscale devices. They have also novel applications in spintronic and optoelectronic. As a result of thermal equilibrium and the kinetics of processing, all real materials contain structural defects which show significant effects on their electrical, optical, vibrational, magnetic, and chemical properties. Besides, mechanical strain has very much influence on the electronic properties of 2D materials, particularly TMDCs. For example, 0.5% biaxial strain force direct band gap in molybdenum disulfide(MoS2) to become indirect since it breaks the crystalline symmetry. Therefore, I study different types of point defects such as single and double sulfur(S), single molybdenum(Mo) vacancies, and removing a Mo with its three upper S neighbors. I also substitute a Mo vacancy with one and two S atoms. Furthermore, as the second aim of this study, I showed the modification of defect states under uniaxial and biaxial compression and tensile strain. For the case of one S vacancy, this moves shallow states into the valance band and importantly breaks the degeneracy of degenerate states.