用于混合维异质结的范围分离杂化泛函：在酞菁/MoS2中的应用
Range-Separated Hybrid Functionals for Mixed-Dimensional Heterojunctions: Application to Phthalocyanines/MoS2
AI总结：
提出范围分离杂化泛函的多目标参数调谐流程，用于准确描述MPc/MoS2混合维异质结的能级对齐、带隙与介电屏蔽效应。
摘要：
我们采用密度泛函理论（DFT）计算，分析了吸附在二维MoS2上的过渡金属酞菁（MPc）分子的电子结构和能级对齐。我们开发了一种针对这些混合维系统中范围分离杂化泛函参数进行多目标最优调谐的流程。该流程可在分子与二维材料之间产生渐近正确的交换-关联势；利用这一流程，我们获得了在能级对齐和电子带隙两方面均与实验光电子能谱结果一致的电子结构，相较于标准DFT方法是一项显著进步。我们阐明了MoS2价态共振与过渡金属酞菁非前线3d轨道之间的关系，及其对过渡金属原子序数的依赖。基于计算，我们推导了无参数的模型自能修正，可定量解释非均匀介电环境对这些混合维异质结电子结构的影响。
英文摘要：
We analyze the electronic structure and level alignment of transition-metal phthalocyanine (MPc) molecules adsorbed on two-dimensional MoS$_2$ employing density functional theory (DFT) calculations. We develop a procedure for multi-objective optimal tuning of parameters of range-separated hybrid functionals in these mixed-dimensional systems. Using this procedure, which leads to the asymptotically-correct exchange-correlation potential between molecule and two-dimensional material, we obtain electronic structures consistent with experimental photoemission results for both energy level alignment and electronic bandgaps, representing a significant advance compared to standard DFT methods. We elucidate the MoS$_2$ valence resonance with the transition-metal phthalocyanine non-frontier 3$d$ orbitals and its dependence on the transition metal atomic number. Based on our calculations, we derive parameter-free, model self-energy corrections that quantitatively accounts for the effects of the heterogeneous dielectric environment on the electronic structure of these mixed-dimensional heterojunctions.
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