Strain-induced semiconductor to metal transition in the two-dimensional honeycomb structure of MoS2
- 6.2k Downloads
The electronic properties of two-dimensional honeycomb structures of molybdenum disulfide (MoS2) subjected to biaxial strain have been investigated using first-principles calculations based on density functional theory. On applying compressive or tensile bi-axial strain on bi-layer and mono-layer MoS2, the electronic properties are predicted to change from semiconducting to metallic. These changes present very interesting possibilities for engineering the electronic properties of two-dimensional structures of MoS2. Open image in new window
KeywordsMoS2 quasi-2D chalcogenide materials first-principles modeling strain-induced semiconductor to metal transition
Unable to display preview. Download preview PDF.
- Giannozzi, P.; Baroni, S.; Bonini, N.; Calandra, M.; Car, R.; Cavazzoni, C.; Ceresoli, D.; Chiarotti, G. L.; Cococcioni, M.; Dabo, I., et al. Quantum espresso: A modular and open-source software project for quantum simulations of materials. J. Phys.: Cond. Matt. 2009, 21, 395502.CrossRefGoogle Scholar
- Young, P. A. Lattice parameter measurements on molybdenum disulphide. Brit. J. Appl. Phys. (J. Phys. D) 1968, 1, 936–938.Google Scholar