Li Jian, Gan Hanlin, Xu Yifeng, Wang Chaoyang, Gu Feng Long, Wang Gang
School of Electronics and Information Technology, Sun Yat-sen University Guangzhou 51000 China
Key Laboratory of Theoretical Chemistry of Environment, Ministry of Education, School of Chemistry and Environment, South China Normal University Guangzhou 510006 China
RSC Adv. 2018 Jan 3;8(2):1116-1123. doi: 10.1039/c7ra11534b. eCollection 2018 Jan 2.
We developed and studied a chemical reaction-transport model for the production of zinc oxide (ZnO) with diethylzinc (DEZn) and oxygen (O). It was confirmed that a large number of ZnO particles were generated during the growth process by testing the internal particles of the cavity by X-ray diffraction. The formation of ZnO in the gas phase reaction was simulated using density functional theory, and the effect of nucleation and formation of nanoparticles on the growth of the films was revealed. We also speculate that the adsorption of Zn-containing gas on the wall is the main route by which a ZnO film is formed. The mechanism calculated by quantum chemistry was applied in computational fluid dynamics (CFD) simulations using Fluent14.0 software, and the concentration distribution and gas reaction path of the reaction chamber were calculated and analyzed. Finally, a 9 gas phase reaction model and an 8 surface reaction model were established. Together with the transport model, a complete chemical reaction-transport reaction model was constructed for the ZnO-MOCVD cavity. The validity of the model was verified, and the optimum temperature range of DEZn and oxygen-stabilized growth of ZnO films was determined to be 673-873 K. Using the results of the chemical reaction transport model, the geometry and operation parameters of the reactor can be optimized to improve the characteristics of the epitaxial layer.
我们开发并研究了一种用于用二乙基锌（DEZn）和氧气（O）生产氧化锌（ZnO）的化学反应传输模型。通过用X射线衍射测试腔体内部颗粒，证实了在生长过程中产生了大量的ZnO颗粒。利用密度泛函理论模拟了气相反应中ZnO的形成，并揭示了纳米颗粒的成核和形成对薄膜生长的影响。我们还推测含锌气体在壁上的吸附是形成ZnO薄膜的主要途径。将量子化学计算得到的机理应用于使用Fluent14.0软件的计算流体动力学（CFD）模拟中，计算并分析了反应室的浓度分布和气体反应路径。最后，建立了一个9气相反应模型和一个8表面反应模型。与传输模型一起，为ZnO-MOCVD腔体构建了一个完整的化学反应传输反应模型。验证了模型的有效性，并确定了ZnO薄膜的DEZn和氧气稳定生长的最佳温度范围为673-873K。利用化学反应传输模型的结果，可以优化反应器的几何形状和操作参数，以改善外延层的特性。
