In-depth crystallographic structure and optoelectrical properties of ZnO nanoparticles synthesized by a facile precipitation method

Next Materials Pub Date : 2025-07-19 DOI:10.1016/j.nxmate.2025.100960

Nadim Munna , Mohammad Shah Jamal , Abdur Rahim , Md. Khairul Islam , Ajadur Rahman Shakil , Mohammad Kamruzzaman

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Abstract

Zinc oxide (ZnO) nanoparticles (NPs) were synthesized using a simple precipitation method. X-ray diffraction (XRD) analysis confirmed the formation of a hexagonal wurtzite phase (space group P63mc), with refined lattice parameters a = b = 3.308 Å and c = 5.196 Å, and a Zn–O bond length of 1.9654 Å. The atomic packing factor was calculated as 0.877, indicating a crystallinity of 97.01 %. Crystallite size, estimated through various models, ranged from 31.85 nm (Scherrer) to 61.08 nm (Williamson-Hall), with intermediate values from Monshi-Scherrer (45.47 nm), Halder-Wagner (34.67 nm), and Size-Strain Plot (53.62 nm) methods. Microstrain values varied between 0.0004724 and 0.0420, while residual stress and dislocation density were 65.30 MPa and 0.00046–0.00130 line/m², respectively. RMS strain values obtained from the SSP and Wilson methods were 0.001551 and 0.000389. A texture coefficient of 0.778 and a preferential growth of –0.25 indicated anisotropic crystal orientation. FESEM analysis showed particle sizes between 40.7 and 97.3 nm, and EDS confirmed the presence of Zn and O. UV–Vis spectroscopy revealed a direct bandgap of 3.25 eV, suggesting suitability for photovoltaic applications.

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易沉淀法制备ZnO纳米颗粒的晶体结构及光电性能

采用简单沉淀法合成了氧化锌纳米颗粒。x射线衍射（XRD）分析证实形成了六方纤锌矿相（空间群P63mc），晶格参数细化为a = b = 3.308 Å和c = 5.196 Å， Zn-O键长为1.9654 Å。原子填充系数为0.877，结晶度为97.01 %。通过各种模型估计的晶体尺寸范围从31.85 nm （Scherrer）到61.08 nm (Williamson-Hall)，中间值来自Monshi-Scherrer(45.47 nm), Halder-Wagner（34.67 nm）和size - strain Plot（53.62 nm）方法。微应变值在0.0004724 ~ 0.0420之间，残余应力和位错密度分别为65.30 MPa和0.00046 ~ 0.00130 line/m²。SSP法和Wilson法得到的RMS应变值分别为0.001551和0.000389。织构系数为0.778，优先生长为-0.25，表明晶体取向各向异性。FESEM分析显示其粒径在40.7 ~ 97.3 nm之间，EDS证实了Zn和o的存在，紫外可见光谱显示其直接带隙为3.25 eV，适合光伏应用。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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