论文标题
混合有机锡层的化学功能化，电子和介电性能
Chemical functionalization, electronic and dielectric properties of hybrid organic-tin layers
论文作者
论文摘要
已经使用第一原理计算研究了吸附在TIN单层上（Stanene）的小有机配体的带隙调整和介电性能。使用密度功能理论的电荷密度分析表明，配体在stanene上进行化学吸附，一些组可以在最初的金属statene中打开带隙。此外，多体GW计算表明，裸露和配体吸附的stanene的介电特性具有较大的各向异性。我们对有限间隙的发现为官能化二维stanene的理性理论设计开辟了道路。
Band gap tuning and dielectric properties of small organic ligands adsorbed on tin monolayers (stanene) have been investigated using first-principles calculations. Charge density analysis using density-functional theory shows that the ligands are chemisorbed on stanene and some of the groups can open a band gap in the originally metallic statene. Furthermore many-body GW calculations demonstrate that the dielectric properties of bare and ligand adsorbed stanene have a large anisotropy. Our findings of a finite gap opens a path for rational theoretical design of functionalized two-dimensional stanene.
