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Beilstein J. Nanotechnol. 2018, 9, 1641–1646, doi:10.3762/bjnano.9.156
Figure 1: Top and side views of the most favorable NO and NO2 adsorption configurations on monolayers of MoS2...
Figure 2: (a–c) TDOS and magnetic charge distribution of (a) the pristine MoS2 monolayer, and MOS2 with (b) a...
Figure 3: Spin orbital-resolved band structures for WS2 with (a) adsorbed NO and (b–e) adsorbed NO2. The red ...
Figure 4: TDOS of (a) the pristine WS2 monolayer, and the WS2 monolayer with (b) NO adsorbed and (c) NO2 adso...
Beilstein J. Nanotechnol. 2018, 9, 1399–1404, doi:10.3762/bjnano.9.132
Figure 1: (a) Top view of ThTaN3 with green, grey, and brown spheres representing Th, N, and Ta atoms, respec...
Figure 2: The modulation of band gap (red line) by hydrostatic and tensile strain (−8% to +7%) in ThTaN3 by u...
Figure 3: Band structures of ThTaN3 calculated by the HSE+SOC method under a strain of −8% to 0%. The Fermi l...
Figure 4: Orbital-resolved band structures for ThTaN3 under 5% compressive strain as calculated by the HSE (t...
Figure 5: Band structures for 3D cubic ThTaN3 with a 5% compressive strain as calculated by the HSE+SOC metho...
Beilstein J. Nanotechnol. 2018, 9, 1247–1253, doi:10.3762/bjnano.9.116
Figure 1: Crystal structure side view of (a) SiAs2 bulk (3 × 2 super cells) and (b) GeAs2 bulk (red: silicon,...
Figure 2: Phonon band structure of a monolayer of (a) SiAs2 and (b) GeAs2 along the high-symmetry points in t...
Figure 3: Band structure for SiAs2 and GeAs2 calculated by the HSE-Wannier function method. The Fermi level i...
Figure 4: Calculated light absorption spectrum of monolayers of SiAs2 (green) and GeAs2 (blue) using HSE func...
Figure 5: (a,c) GW-band structures and (b,d) BSE-optical absorption spectra of SiAs2 and GeAs2, respectively.