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Dielectric properties of Si3− ξ GeξN4 and Si3−ξCξN4: A density functional study
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10.1063/1.4811453
/content/aip/journal/jap/113/23/10.1063/1.4811453
http://aip.metastore.ingenta.com/content/aip/journal/jap/113/23/10.1063/1.4811453

Figures

Image of FIG. 1.
FIG. 1.

Optimized α-SiGeN (top row) and β-SiGeN (bottom row) structures for different values of ξ. The 28-atom unit cells shown here correspond to the lowest energy configuration at each value of ξ. Silicon atoms are shown as large grey spheres (blue online), germanium as large white spheres (white online), and nitrogen as small black spheres (dark green online).

Image of FIG. 2.
FIG. 2.

Variation of static and high-frequency dielectric constants with germanium concentration for (a) α-SiGeN and (b) β-SiGeN. Asterisk symbols show the dielectric constants for the various configurations considered at a particular germanium concentration ξ. Note that the values of dielectric constants for various configurations considered at a particular ξ are very close and hence, overlap in the plot. The ionic contribution to the dielectric constant is also shown.

Image of FIG. 3.
FIG. 3.

Contribution of various phonon modes to the ionic part of the dielectric constant ( ) of α- and β-SiGeN. For intermediate germanium concentrations, SiGeN and SiGeN, the phonon mode contributions for the various considered configurations are shown in different colors. At a particular germanium concentration, the phonon mode contributions are very similar for the various configurations considered in our study.

Image of FIG. 4.
FIG. 4.

Optimized α-SiCN (top row) and β-SiCN (bottom row) structures for different values of ξ. The 28-atom unit cells shown here correspond to the lowest energy configuration at each value of ξ. Silicon atoms are shown as large grey spheres (blue online), carbon as small light grey spheres (yellow online), and nitrogen as small black spheres (dark green online).

Image of FIG. 5.
FIG. 5.

Variation of static and high-frequency dielectric constants with carbon concentration for (a) α-SiCN and (b) β-SiCN. Asterisk symbols show the dielectric constants for the various configurations considered at a particular carbon concentration ξ. The ionic contribution to the dielectric constant is also shown.

Tables

Generic image for table
Table I.

Optimized structural parameters and band gap (eV) at zero pressure for α-SiGeN and β-SiGeN. For simplicity, results are presented for only the lowest energy configurations at each value of ξ. Our results are compared with those from the literature, where available.

Generic image for table
Table II.

Static ( ) and high-frequency ( ) dielectric constants of α- and β-SiGeN materials. denotes the ionic contribution to . At each given value of ξ, these quantities are averaged over all the configurations considered in our study, as described in the text. The last column for SiN and GeN shows a few phonon modes which contribute maximally to . The percentage contributions are shown in parentheses and the superscript “2” denotes double degeneracy of a phonon mode.

Generic image for table
Table III.

Optimized structural parameters and band gap (eV) at zero pressure for α-SiCN and β-SiCN materials. For simplicity, results are presented for only the lowest energy configurations at each value of ξ. Our results are compared with those from the literature, where available.

Generic image for table
Table IV.

Static ( ) and high-frequency ( ) dielectric constants of α- and β-SiCN materials. denotes the ionic contribution to , Δ is the average oscillator strength. The last column shows the unit-cell volume Ω. For each value of ξ, the quantities are averaged over all the configurations considered in the study, as described in the text.

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/content/aip/journal/jap/113/23/10.1063/1.4811453
2013-06-20
2014-04-16
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Dielectric properties of Si3−ξGeξN4 and Si3−ξCξN4: A density functional study
http://aip.metastore.ingenta.com/content/aip/journal/jap/113/23/10.1063/1.4811453
10.1063/1.4811453
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