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

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• 作者：Karl Rickert ; Nazmi Sedefoglu ; Sylvie Malo ; Vincent Caignaert ; Hamide Kavak ; Kenneth R. Poeppelmeier
• 刊名：Chemistry of Materials
• 出版年：2015
• 出版时间：July 28, 2015
• 年：2015
• 卷：27
• 期：14
• 页码：5072-5079
• 全文大小：393K
• ISSN：1520-5002

文摘

We report the discovery of Zn_0.456In_1.084Ge_0.460O₃, 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, Ag₆GeSO₈, and 纬-UO₃ and is n-type with a bulk carrier concentration of 4.772 脳 10¹⁴ cm^鈥?. The reduced form displays an average room temperature conductivity of 99(11) S路cm^鈥? and an average optical band gap of 2.88(1) eV. These properties are comparable to those of In₂O₃, which is the host material for the current leading transparent conducting oxides. The structure of Zn_0.456In_1.084Ge_0.460O₃ 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 I4₁/amd space group with a = 7.033986(19) 脜 and c = 19.74961(8) 脜. The complex cationic topological network adopted by Zn_0.456In_1.084Ge_0.460O₃ offers the potential for future studies to further understand carrier generation in 鈭? eV oxide semiconductors.