Descriptor : Modeling angle-resolved photoemission of graphene and black phosphorus nano structures
Descriptor : Modeling angle-resolved photoemission of graphene and black phosphorus nano structures
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发表时间：
2016
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通讯作者：
Sang Han Park;Soonnam Kwon
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作者：
Sang Han Park;Soonnam Kwon
角分辨光电子能谱（ARPES）的电子结构数据很难解释，因为测量过程中的量子力学效应受到原子结构和实验装置等多种因素的影响。因此，我们模拟了纳米级分子的ARPES，以证实实验结果的解释。应用独立的原子中心近似，我们使用密度泛函理论计算和定制的模拟代码来计算光电子强度在给定的实验设置为每个原子轨道的聚芳烃的各种大小，并在一个分子的黑磷。通过与高取向热解石墨的实验ARPES进行比较，验证了模拟结果的正确性。该数据库提供了计算方法和工作流程中使用的每个文件。
Angle-resolved photoemission spectroscopy (ARPES) data on electronic structure are difficult to interpret, because various factors such as atomic structure and experimental setup influence the quantum mechanical effects during the measurement. Therefore, we simulated ARPES of nano-sized molecules to corroborate the interpretation of experimental results. Applying the independent atomic-center approximation, we used density functional theory calculations and custom-made simulation code to compute photoelectron intensity in given experimental setups for every atomic orbital in poly-aromatic hydrocarbons of various size, and in a molecule of black phosphorus. The simulation results were validated by comparing them to experimental ARPES for highly-oriented pyrolytic graphite. This database provides the calculation method and every file used during the work flow.