Surface modification of ZnO nanopillars to enhance the sensitivity towards methane: The studies of experimental and first-principle simulation
Surface modification of ZnO nanopillars to enhance the sensitivity towards methane: The studies of experimental and first-principle simulation
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DOI：
10.1016/j.apsusc.2021.150817
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发表时间：
2021-08-13
影响因子：
6.7
通讯作者：
Wu, Chiu-Hsien
中科院分区：
文献类型：
--
作者：
Kumar, Pradeep;Chiu, Yi-Han;Wu, Chiu-Hsien
已成功地合成了多功能图案化的微壳完全覆盖的ZnO垂直纳米柱的长度为2 μ m，直径为100 nm，并用作甲烷传感器。采用场发射扫描电子显微镜（FE-SEM）和X射线衍射仪（XRD）对样品进行了表征。利用紫外-可见光谱计算了ZnO纳米柱的禁带宽度为3.37 eV。观察到ZnO纳米柱对UV光的奇妙的传感器响应，并且发现其响应时间为-1 s，为302。ZnO纳米柱具有优异的传感特性，因此它们可以在室温下检测低浓度（100 ppm）的CH 4。在紫外光下，它表现出更高的性能，具有突出的特性，在100 ppm的甲烷气体下具有足够的气体传感器响应1.02，响应/恢复时间为132/13 s。基于密度泛函理论（DFT）的第一性原理计算了ZnO和CH 4分子的特性。计算了ZnO与甲烷气体分子相互作用前后的结合能分别为3.68 eV和3.1904 eV，即吸收能为-0.7021 eV。实验和理论研究表明，ZnO分子与CH 4分子有很好的结合。
The versatile patterned micro-shell fully covered with ZnO vertical nanopillars of length 2 mu m and diameter 100 nm have been successfully synthesized and employed as a CH4 sensor. The sample has been characterized by Field Emission Scanning Electron Microscope (FE-SEM) and X-ray Diffraction (XRD). The bandgap of synthesized ZnO nanopillars has been calculated by using UV-visible spectroscopy and found to be 3.37 eV. Marvelous sensor response of ZnO nanopillars was observed for UV light and found to be 302 with a response time of - 1 s. ZnO nanopillars have an excellent sensing property so they can detect CH4 at a low concentration (100 ppm) at room temperature. Under UV light, it exhibited higher performance with an outstanding characteristic with an adequate gas sensor response 1.02 at 100 ppm of methane gas with response/recovery time - 132/13 s. The characteristics of ZnO and CH4 molecules were also calculated by first-principles based on density functional theory (DFT). The comparison of ZnO binding energy before and after interaction of methane gas molecule was calculated and found to be 3.68 eV and 3.1904 eV respectively, which show -0.7021 eV absorbance energy. Experimental and theoretical studied evidence that ZnO molecules have an excellent bustle with CH4 molecules.