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Solution Combustion Synthesis and Characterization of Magnesium Copper Vanadates
Inorganic Chemistry ( IF 4.3 ) Pub Date : 2023-06-01 , DOI: 10.1021/acs.inorgchem.3c00452 Abhishek Rawat 1 , Laura Clark 2 , Chuzhong Zhang 3 , John Cavin 4 , Vinod K Sangwan 4 , Peter S Toth 5 , Csaba Janáky 5 , Riddhi Ananth 4 , Elise Goldfine 4 , Michael J Bedzyk 4 , Emily A Weiss 4 , James M Rondinelli 4 , Mark C Hersam 4 , Efstathios I Meletis 3 , Krishnan Rajeshwar 1
Inorganic Chemistry ( IF 4.3 ) Pub Date : 2023-06-01 , DOI: 10.1021/acs.inorgchem.3c00452 Abhishek Rawat 1 , Laura Clark 2 , Chuzhong Zhang 3 , John Cavin 4 , Vinod K Sangwan 4 , Peter S Toth 5 , Csaba Janáky 5 , Riddhi Ananth 4 , Elise Goldfine 4 , Michael J Bedzyk 4 , Emily A Weiss 4 , James M Rondinelli 4 , Mark C Hersam 4 , Efstathios I Meletis 3 , Krishnan Rajeshwar 1
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Magnesium vanadate (MgV2O6) and its alloys with copper vanadate were synthesized via the solution combustion technique. Phase purity and solid solution formation were confirmed by a variety of experimental techniques, supported by electronic structure simulations based on density functional theory (DFT). Powder X-ray diffraction combined with Rietveld refinement, laser Raman spectroscopy, diffuse reflectance spectroscopy, and high-resolution transmission electron microscopy showed single-phase alloy formation despite the MgV2O6 and CuV2O6 end members exhibiting monoclinic and triclinic crystal systems, respectively. DFT-calculated optical band gaps showed close agreement in the computed optical bandgaps with experimentally derived values. Surface photovoltage spectroscopy, ambient-pressure photoemission spectroscopy, and Kelvin probe contact potential difference (work function) measurements confirmed a systematic variation in the optical bandgap modification and band alignment as a function of stoichiometry in the alloy composition. These data indicated n-type semiconductor behavior for all the samples which was confirmed by photoelectrochemical measurements.
中文翻译：
钒酸铜镁的溶液燃烧合成及表征
采用溶液燃烧法合成了钒酸镁(MgV 2 O 6 )及其与钒酸铜的合金。相纯度和固溶体形成通过各种实验技术得到证实，并得到基于密度泛函理论 (DFT) 的电子结构模拟的支持。粉末 X 射线衍射结合 Rietveld 精修、激光拉曼光谱、漫反射光谱和高分辨率透射电子显微镜显示，尽管 MgV 2 O 6和 CuV 2 O 6端元表现出单斜晶系和三斜晶系，但仍形成单相合金， 分别。 DFT 计算的光学带隙显示计算的光学带隙与实验得出的值非常一致。表面光电压光谱、常压光电子能谱和开尔文探针接触电势差（功函数）测量证实了光学带隙修改和能带排列的系统变化作为合金成分化学计量的函数。这些数据表明所有样品的 n 型半导体行为，并通过光电化学测量得到证实。
更新日期：2023-06-01
中文翻译：
钒酸铜镁的溶液燃烧合成及表征
采用溶液燃烧法合成了钒酸镁(MgV 2 O 6 )及其与钒酸铜的合金。相纯度和固溶体形成通过各种实验技术得到证实，并得到基于密度泛函理论 (DFT) 的电子结构模拟的支持。粉末 X 射线衍射结合 Rietveld 精修、激光拉曼光谱、漫反射光谱和高分辨率透射电子显微镜显示，尽管 MgV 2 O 6和 CuV 2 O 6端元表现出单斜晶系和三斜晶系，但仍形成单相合金， 分别。 DFT 计算的光学带隙显示计算的光学带隙与实验得出的值非常一致。表面光电压光谱、常压光电子能谱和开尔文探针接触电势差（功函数）测量证实了光学带隙修改和能带排列的系统变化作为合金成分化学计量的函数。这些数据表明所有样品的 n 型半导体行为，并通过光电化学测量得到证实。
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