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Schematic diagrams of the tri-SiNWs and rect-SiNWs used in our calculations. The blue dotted lines represent the virtual cages used to construct the SiNWs. Si and H atoms are represented in yellow and gray, respectively.
The surface lattice constant vs the transverse dimension of SiNWs. is the calculated lattice constant of bulk silicon.
(a) Energy band structure for tri-SiNWs with cross-sectional area . (b) Energy band structure for rect-SiNWs with . In [(a) and (b)], the valence band maximum has been shifted to zero. (c) The lowest CBM for tri-SiNWs with different transverse dimensions. (d) The lowest CBM for rect-SiNWs with different transverse dimensions. In [(c) and (d)], the CBM has been shifted to zero. The symbols are DFTB simulation results and the solid lines are the best-fit ones with parabolic approximation.
The electron effective mass vs the transverse cross-sectional area for tri- and rect-SiNWs. is the mass of free electron.
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