Interface Engineering of Metal Oxynitride Lateral Heterojunctions for Photocatalytic and Optoelectronic Applications
Interface Engineering of Metal Oxynitride Lateral Heterojunctions for Photocatalytic and Optoelectronic Applications
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DOI：
10.1021/acs.jpcc.8b06100
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发表时间：
2018-09
期刊：
影响因子：
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通讯作者：
D. Maiti;J. Cairns;J. Kuhn;V. Bhethanabotla
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文献类型：
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作者：
D. Maiti;J. Cairns;J. Kuhn;V. Bhethanabotla
光催化和光电应用的显着改进需要材料具有精细调节的带隙、带边电位、激子动力学、带电状态和有助于增强化学反应性的晶面/边缘。对结构-功能关系的基本了解可以决定这些材料的合成要求。氮氧化锌基材料已表现出优异的光催化活性，并且还为定制感兴趣的材料性能提供了完美的平台。我们特此通过计算检查氮氧化锌横向异质结对成分、晶格应变和阴离子空位缺陷变化的响应，研究其在光催化和光电应用中的应用。除了调整材料的带隙以获得最佳光学性能之外，我们还证明了空位缺陷的位点特异性。发现氧空位和氮空位在体积和...
Significant improvements of the photocatalytic and optoelectronic applications demand materials that exhibit finely tuned band gaps, band edge potentials, exciton dynamics, charged states, and crystal facets/edges that facilitate enhanced chemical reactivity. Fundamental insights into the structure–function relationships can dictate the synthesis requirements of these materials. Zinc oxynitride-based materials have demonstrated excellent photocatalytic activity, and they also present a perfect platform for tailoring the material properties of interest. We hereby investigate lateral heterojunctions of zinc oxynitrides toward photocatalytic and optoelectronic applications by computationally examining their response to composition, lattice strain, and anion vacancy defect variation. Along with tuning the band gap of the materials toward optimal optical performance, we demonstrated the site specificity of the vacancy defects. Oxygen vacancies and nitrogen vacancies were found to be favored at the bulk and at ...