Abstract This study aims to synthesize the β-phase single crystal of zinc phthalocyanine (ZnPc) by using phthalonitrile process and vapor deposition. The single-crystal X-ray diffraction was used to identify the molecular structure and lattice parameters of the synthesized material. The molecular structure, frontier molecular orbitals, and IR spectroscopy of ZnPc were investigated through Time Dependent (TD)-Density Function Theory (DFT) calculations that is compared with experimental results. For the solid-state simulation, the experimental crystallographic data was used to determine band structure and density of state using DFT method on Quantum Espresso. The β-phase monoclinic single crystal of ZnPc is as a direct band gap semiconductor with the calculated energy gap of 2.1 eV, and the Fermi energy level of 2.61 eV.

中文翻译：

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密度函数理论计算，以及合成单晶酞菁锌的邻苯二甲腈工艺

摘要 本研究旨在利用邻苯二甲腈法和气相沉积法合成β相单晶酞菁锌(ZnPc)。单晶X射线衍射用于鉴定合成材料的分子结构和晶格参数。通过时间相关 (TD)-密度函数理论 (DFT) 计算研究了 ZnPc 的分子结构、前沿分子轨道和红外光谱，并与实验结果进行了比较。对于固态模拟，实验晶体学数据用于在 Quantum Espresso 上使用 DFT 方法确定能带结构和状态密度。ZnPc 的 β 相单斜单晶作为直接带隙半导体，计算能隙为 2.1 eV，费米能级为 2.61 eV。