High-dielectric constant and wide band gap inverse silver oxide phases of the ordered ternary alloys of SiO$_{2}$, GeO$_{2}$ and SnO$_{2}$

Details High-dielectric constant and wide band gap inverse silver oxide phases of the ordered ternary alloys of SiO$_{2}$, GeO$_{2}$ and SnO$_{2}$ High-dielectric constant and wide band gap inverse silver oxide phases of the ordered ternary alloys of SiO$_{2}$, GeO$_{2}$ and SnO$_{2}$

2006-07-14

arxiv.org/abs/cond-mat/0607353v2

Phys. Rev. B 74, 193201 (2006)

Physics

Condensed Matter

Materials Science

Published version; two figures merged into one

Scientific paper

10.1103/PhysRevB.74.193201

High-dielectric constant and wide band gap oxides have important technological applications. The crystalline oxide polymorphs having lattice constant compatibility to silicon are particularly desirable. One recently reported candidate is the inverse silver oxide phase of SiO$_2$. First-principles study of this system together with its isovalent equivalents GeO$_{2}$, SnO$_{2}$ as well as their ternary alloys are performed. Within the framework of density functional theory both generalized gradient approximation and local density approximation (LDA) are employed to obtain their structural properties, elastic constants and the electronic band structures. To check the stability of these materials, phonon dispersion curves are computed which indicate that GeO$_{2}$ and SnO$_{2}$ have negative phonon branches whereas their ternary alloys Si$_{0.5}$Ge$_{0.5}$O$_{2}$, Si$_{0.5}$Sn$_{0.5}$O$_{2}$, and Ge$_{0.5}$Sn$_{0.5}$O$_{2}$ are all stable within LDA possessing dielectric constants ranging between 10 to 20. Furthermore, the lattice constant of Si$_{0.5}$Ge$_{0.5}$O$_{2}$ is virtually identical to the Si(100) surface. The $GW$ band gaps of the stable materials are computed which restore the wide band gap values in addition to their high dielectric constants.

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