Rules of Structure Formation for the HomologousInMO3(ZnO)nCompounds

Abstract

The formation mechanisms that lead to the layered M-modulated InMO3(ZnO){n} structures (M=In, Ga, and Al; n=integer) are revealed and confirmed by first-principles calculations based on density functional theory. We show that all ground state structures of InMO3(ZnO){n} satisfy the octahedron rule for the InO2 layers; they contain an inversion domain boundary located at the M and Zn fivefold trigonal bipyramid sites and maximize the hexagonality in the (MZn{n})O{n+1} layers. They also obey the electronic octet rule. This understanding provides a solid basis for studying and understanding the physical properties of this group of homologous materials.

Insights into the structure of the stable and metastable(GeTe)m(Sb2TeSilva1, Walsh2, Lee3 2008Phys. Rev. BSelf Cite18291430View full textAdd to dashboardCite

“…The approach adopted in this work was successfully employed to study the multilayered M-modulated InMO 3 ͑ZnO͒ n compounds ͑M = In, Ga, Al and n is an integer͒. 52 The lowest energy GST structures are shown in Figs. 3 and 4, while the structural parameters of the lowest energy structures are summarized in Tables I and II. From our calculations and analysis, we identified a set of rules and formation mechanisms that lead to the lowest energy structures, which will be explained below using the lowest energy structures shown in Figs.…”

Electronic and thermoelectric analysis of phases in the In2O3(ZnO)k system

“…Alloys and compounds with high carrier mobilities, e.g., Si-Ge alloys, 3 metal chalcogenides, 4,5 transition metal disilicides, 6,7 and B-based compounds 8,9 have been developed as high temperature thermoelectrics but chemical instability at elevated temperatures ͑i.e., oxidation, decomposition, or vaporization of a key component͒ tends to limit their use. 16 The layered nature is thought to impart a low thermal conductivity to the structure, as has been observed in the high-ZT p-type Na-based and Ca-based cobalt oxide systems. This is caused by promotion of intrinsic minority carriers across the band gap at high temperature and a corresponding shift in the Fermi level toward mid-gap, which results in a decreased thermopower.…”

Multi-component transparent conducting oxides: progress in materials modelling

“…Recently, Da Silva et al [119,120] employed firstprinciples computational tools to address the mechanisms that lead to the formation of the layered IZO structures with the In-modulations in the (InZn n )O n+1 layers and the atomic distribution of the Ga and Zn cations in the GZO lattice, which forms natural grain-boundaries. Below, we will summarize the most important results, which can be used as guidelines for a better understanding of these materials and other related oxide compounds.…”