Determination of Al occupancy and local structure for \b{eta}-(AlxGa1-x)2O3 alloys across nearly full composition range from Rietveld analysis

TL;DR

This study investigates the local atomic structure and Al occupancy in ta-(AlxGa1-x)2O3 alloys across a wide composition range using Rietveld analysis of X-ray diffraction data, revealing site preferences, lattice distortions, and composition-dependent properties.

Contribution

It provides detailed insights into Al atom site preferences, local structural changes, and lattice distortions in ta-(AlxGa1-x)2O3 alloys, advancing understanding of their physical properties.

Findings

Al prefers octahedral sites but also occupies tetrahedral sites, especially at low Al content.

Lattice parameters and band gap vary linearly with Al composition, with a slope change around 50% Al.

Lattice distortion increases beyond 50% Al, affecting material properties.

Abstract

Al occupancy and local structure (bond length and bond angles) for monoclinic \b{eta}-(AlxGa1-x)2O3 alloys, with Al compositions (x) up to 90%, have been determined from Rietveld refinement of x-ray diffraction data. Al atom preferentially occupies octahedron (Oh) atomic site in comparison to tetrahedron (Td) atomic site. However, sizable number of Td atomic sites i.e. 20% for Al composition of 5% remain occupied by Al atoms, which is found to increase sharply with Al composition. The Oh atomic sites are not fully occupied by Al atoms even for Al composition of 90%. The lattice parameters (band gap) of \b{eta}-(AlxGa1-x)2O3 alloy decrease (increases) linearly with Al composition, but a change in slope of variation of both lattice parameters and band gap is observed at around Al composition of 50%. The lattice is found to be distorted for Al compositions more than 50% as indicated by large change in the bond angles. The lattice distortion is determined to be the origin for the observed change in slope for the variation of both lattice parameters and band gap for monoclinic \b{eta}-(AlxGa1-x)2O3 alloy system. Our results provide an insight in to the local structure of \b{eta}-(AlxGa1-x)2O3 alloys, which are required to have better understanding of their physical properties.