Structure of β-AgGaO2; ternary I-III-VI2 oxide semiconductor with a wurtzite-derived structure
Structure of β-AgGaO2; ternary I-III-VI2 oxide semiconductor with a wurtzite-derived structure
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具有纤锌矿结构的三元 I-III-VI2 氧化物半导体的结构；
DOI：
10.1016/j.jssc.2014.11.012
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发表时间：
2015
影响因子：
3.3
通讯作者：
Takahisa Omata
中科院分区：
文献类型：
--
作者：
Hiraku Nagatani;Issei Suzuki;Masao Kita;MasahikoTanaka;Yoshio Katsuya;Osami Sakata;Takahisa Omata
通过Rietveld分析使用同步加速器X射线辐射获得的高分辨率粉末衍射数据来细化纤锌矿衍生的β-AgGaO 2的结构。晶体空间群为Pna 21，晶格参数为fa 0 =5.56175 <$，b 0 =7.14749 <$，c 0 =5.46875 <$。O-Ag-O和M-O-M键角与正四面体角109.5°的偏差很大，分别为~8°和~11°。从β-AgGaO 2的结构出发，讨论了其电子结构，认为β-AgGaO 2的间接带隙与明显的四面体畸变有关。尽管β-AgGaO 2在任何气氛中在高温下都会分解为金属银和Ga 2 O3，但β-AgGaO 2在O2气氛下在高达690 °C的温度下仍保持稳定。在β-AgGaO 2中没有发生从纤锌矿衍生相到铜铁矿相的直接转变。
The structure of the wurtzite-derived β-AgGaO2was refined by Rietveld analysis of high-resolution powder diffraction data obtained using synchrotron X-ray radiation. The space group of the crystal isPna21with lattice parameters ofa0=5.56175 Å,b0=7.14749 Å, andc0=5.46875 Å. The deviation of O–Ag–O and M–O–M bond angles from the regular tetrahedral angle of 109.5° was very large at ~8° and ~11°, respectively. The electronic structure of β-AgGaO2is discussed based on its structure, and the indirect band gap of β-AgGaO2was related to significant tetrahedral distortion. Although β-AgGaO2decomposes into metallic silver and Ga2O3at a high temperature in any atmosphere, β-AgGaO2is stable up to 690 °C under an O2atmosphere. No direct transformation from the wurtzite-derived phase to a delafossite phase occurs in β-AgGaO2.