论文标题
基于二维杂化基于AU的共价有机框架的准粒子电子结构（111）
Quasiparticle Electronic Structure of Two-Dimensional Heterotriangulene-Based Covalent Organic Frameworks Adsorbed on Au(111)
论文作者
论文摘要
二维（2D）共价有机框架（COF）的模块化性质和独特的电子特性使它们成为催化，光电子和纺纱型中应用的有吸引力的选择。此类设备的制造通常涉及COF和底物之间形成的界面。在这项工作中，我们采用了第一原理GW方法来准确确定具有Kagome Lattice的三个2D 2D羰基桥接的杂核的COF的准粒子电子结构，其性能从半米到宽gap半管子。此外，我们研究了这些COF在AU（111）表面上的吸附，并表征了异质COF/AU（111）接口的准粒子电子结构。为了降低计算成本，我们应用了最近开发的介电嵌入GW方法，并表明我们的结果与界面能级对齐的现有实验测量一致。我们的计算说明了在界面处的多体介电筛选如何调节kagome频段的能量和形状，半导体COF的有效质量以及半金属COF的费米速度。
The modular nature and unique electronic properties of two-dimensional (2D) covalent organic frameworks (COFs) make them an attractive option for applications in catalysis, optoelectronics, and spintronics. The fabrications of such devices often involve interfaces formed between COFs and substrates. In this work, we employ the first-principles GW approach to accurately determine the quasiparticle electronic structure of three 2D carbonyl bridged heterotriangulene-based COFs featuring kagome lattice, with their properties ranging from a semi-metal to a wide-gap semiconductor. Moreover, we study the adsorption of these COFs on Au(111) surface and characterize the quasiparticle electronic structure at the heterogeneous COF/Au(111) interfaces. To reduce the computational cost, we apply the recently developed dielectric embedding GW approach and show that our results agree with existing experimental measurement on the interfacial energy level alignment. Our calculations illustrate how the many-body dielectric screening at the interface modulates the energies and shapes of the kagome bands, the effective masses of semiconducting COFs, as well as the Fermi velocity of the semi-metallic COF.
