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Beilstein J. Nanotechnol. 2019, 10, 993–1001, doi:10.3762/bjnano.10.100
Figure 1: (a) Deviation of in-plane and out-plane bonds, d1 and d2, respectively, and (b) formation energy Ef...
Figure 2: Band structures of Si- and S-doped phosphorenes without spin polarization. (a–d) Band structures of...
Figure 3: Energy differences ΔEsp and net magnetic moments M as functions of the in-plane size of supercell.
Figure 4: The partial density of states (PDOSs) of Si- and S-doped phosphorenes, Si and S atoms, and neighbor...
Figure 5: Band structures of Si- and S-doped phosphorenes as functions of the supercell size. (a–d) Band stru...
Figure 6: Charge density differences (CDDs) of doped phosphorene with different supercell sizes. (a–d) CDDs o...
Figure 7: Top view and side view of the physical model of doped monolayer phosphorene.
Figure 8: Band alignment of phosphorene calculated by using (a) the GGA of PBEsol and (b) HSE06. The inset sh...