Here, we report two-dimensional, single-crystalline holey graphyne (HGY) synthesized in an interfacial two-solvent system through a Castro-Stephens-type coupling reaction from 1,3,5-tribromo-2,4,6-triethynylbenzene. As a new type of 2D carbon allotrope, HGY is alternately linked between benzene rings and C≡C bonds and is composed of a pattern of six-vertex and highly strained, eight-vertex rings and an equal percentage of sp² and sp hybridized carbon atoms. By combining experimental and theoretical studies, we systematically investigated the stability of HGY and its vibrational and optical properties. Density functional theory computations predicted that HGY is a p-type semiconductor that embraces a direct bandgap (∼1.1 eV) with a high carrier mobility. Transmission electron microscopic studies revealed that the synthesized HGY sheets are highly crystalline with AB stacking. Its semiconducting character, nonlinear sp bonding, and special π-conjugated structure endow HGY with promising applications in optoelectronic, energy harvesting, gas separation, catalysis, water remediation, sensor, and energy-related fields.

在这里，我们报告了通过 1,3,5-tribromo-2,4,6-triethynylbenzo 的 Castro-Stephens 型偶联反应在界面双溶剂系统中合成的二维单晶空穴石墨炔 (HGY)。作为一种新型的二维碳同素异形体，HGY在苯环和C≡C键之间交替连接，由六顶点和高应变的八顶点环图案和等百分比的sp ²和sp组成杂化碳原子。通过结合实验和理论研究，我们系统地研究了HGY的稳定性及其振动和光学特性。密度泛函理论计算预测，HGY 是一种 p 型半导体，包含具有高载流子迁移率的直接带隙（~1.1 eV）。透射电子显微镜研究表明，合成的 HGY 片材是高度结晶的，具有 AB 堆叠。其半导体特性、非线性sp键和特殊的 π 共轭结构使 HGY 在光电、能量收集、气体分离、催化、水修复、传感器和能源相关领域具有广阔的应用前景。