Figure 2 | Scientific Reports

Figure 2

From: First-principles study of the electronic and optical properties of Ho\(_{\text{W}}\) impurities in single-layer tungsten disulfide

Figure 2

Bandstructure and density of states, shaded grey region shows the total density of states and the colored curves shows the projected density of states (Blue: \(f\)-orbitals of the Ho atom, Green: \(p\)-orbital of the neighboring S atoms and red: \(d\)-orbitals of the next neighbor W atoms) of \(8\times 8\times 1\) supercell of WS\(_2\) containing an Ho\(_{\text{W}}\) impurity. The LDS are clearly visible as dispersionless (localized) states, some of which lie inside the bandgap, others lie inside the valence band of WS\(_2\). The eigenstates corresponding to the LIS transform according to the IRs of the point symmetry group \(D_{\text{3h}}\). Vertical arrows indicate optical transitions corresponding to resonances shown in Fig. 7.

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