Structural, Electrical, and Optical Properties of the Tetragonal, Fluorite-Related Zn0.456In1.084Ge0.460O3

OpenAlex İngilizce

We report the discovery of Zn 0.456 In 1.084 Ge 0.460 O 3, a material closely related to bixbyite. In contrast, however, the oxygen atoms in this new phase occupy 4 Wyckoff positions, which result in 4 four-coordinate, 24 six-coordinate (2 different Wyckoff positions), and 4 eight-coordinate sites as compared to the 32 six-coordinate (also 2 different Wyckoff positions) sites of bixbyite. This highly ordered material is related to fluorite, Ag 6 GeSO 8, and γ-UO 3 and is n-type with a bulk carrier concentration of 4.772 × 10 14 cm –3 . The reduced form displays an average room temperature conductivity of 99(11) S·cm –1 and an average optical band gap of 2.88(1) eV. These properties are comparable to those of In 2 O 3, which is the host material for the current leading transparent conducting oxides. The structure of Zn 0.456 In 1.084 Ge 0.460 O 3 is solved from a combined refinement of synchrotron X-ray powder diffraction and time-of-flight neutron powder diffraction and confirmed with electron diffraction. The solution is a new, layered, tetragonal structure in the I 4 1 / amd space group with a = 7.033986(19) Å and c = 19.74961(8) Å. The complex cationic topological network adopted by Zn 0.456 In 1.084 Ge 0.460 O 3 offers the potential for future studies to further understand carrier generation in ∼3 eV oxide semiconductors.