Fig. 6: DFT Calculations of strained defect bandstructure. | Nature Communications

Fig. 6: DFT Calculations of strained defect bandstructure.

From: Defect and strain engineering of monolayer WSe2 enables site-controlled single-photon emission up to 150 K

Fig. 6

a Simulated strain profile at the nanopillar location. b Bandgap as a function of applied biaxial tensile strain. The inset band diagram denotes the qualitative movements of conduction band (EC), Valence band (EV), and the Fermi-level (EF) with strain. Note that the conduction band movement is larger with respect to the valence band. c Evolution of the band diagram of selenium vacancy with strain. ED and respective blue bands denote the localized defect levels. Upon the application of strain, Ec and ED come into proximity. d Evolution of the band diagram of WSe6 pore complex vs. strain. After the application of strain, the energy spacing between the conduction band and its closest defect-level decreases. Note that the Fermi-level energy position depends on the size of the supercell.

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