Articles written in Pramana – Journal of Physics
Volume 78 Issue 3 March 2012 pp 469-474 Research Articles
Using the ﬁrst-principles calculations, electronic properties for the F-terminated AlN nanoribbons with both zigzag and armchair edges are studied. The results show that both the zigzag and armchair AlN nanoribbons are semiconducting and nonmagnetic, and the indirect band gap of the zigzag AlN nanoribbons and the direct band gap of the armchair ones decrease monotonically with increasing ribbon width. In contrast, the F-terminated AlN nanoribbons have narrower band gaps than those of the H-terminated ones when the ribbons have the same bandwidth. The densityof-states (DOS) and local density-of-states (LDOS) analyses show that the top of the valence band for the F-terminated ribbons is mainly contributed by N atoms, while at the side of the conduction band, the total DOS is mainly contributed by Al atoms. The charge density contour analyses show that Al–F bond is ionic because the electronegativity of F atom is much stronger for F atom than for Al atom, while N–F bond is covalent because of the combined action of the stronger electronegativity and the smaller covalent radius.
Volume 90 Issue 3 March 2018 Article ID 0037 Research Article
Based on density functional theory, we perform first-principles investigations to study the optical properties of the O-, F- and H-terminated SiC nanoribbons with armchair edges (ASiCNRs). By irradiating with an external electromagnetic field, we calculate the dielectric function, reflection spectra, energy loss coefficientand the real part of the conductance. It is demonstrated that the optical constants are sensitive to the low-energy range, different terminal atoms do not make much difference in the shape of the curves of the optical constants for the same-width ASiCNR, and the optical constants of wider nanoribbons usually have higher peaks than that of the narrower ones in low energy range. We hope that our study helps in experimental technology of fabricating high-quality SiC-based nanoscale photoelectric device.
Volume 93 | Issue 5
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