Replication Data for: Low-energy modeling of three-dimensional topological insulator nanostructures

We develop an accurate nanoelectronic modeling approach for realistic three-dimensional topological insulator nanostructures and investigate their low-energy surface-state spectrum. Starting from the commonly considered four-band k·p bulk model Hamiltonian for the Bi₂Se₃ family of topological insulators, we derive new parameter sets for Bi₂Se₃, Bi₂Te₃ and Sb₂Te₃. We consider a fitting strategy applied to ab initio band structures around the Γ point that ensures a quantitatively accurate description of the low-energy bulk and surface states, while avoiding the appearance of unphysical low-energy states at higher momenta, something that is not guaranteed by the commonly considered perturbative approach. We analyze the effects that arise in the low-energy spectrum of topological surface states due to band anisotropy and electron-hole asymmetry, yielding Dirac surface states that naturally localize on different side facets. In the thin-film limit, when surface states hybridize through the bulk, we resort to a thin-film model and derive thickness-dependent model parameters from ab initio calculations that show good agreement with experimentally resolved band structures, unlike the bulk model that neglects relevant many-body effects in this regime. Our versatile modeling approach offers a reliable starting point for accurate simulations of realistic topological material-based nanoelectronic devices. This dataset contains the data used in the corresponding publication.

本研究针对真实三维拓扑绝缘体纳米结构开发了精准的纳米电子学建模方法，并对其低能表面态能谱开展了系统研究。本研究从拓扑绝缘体Bi₂Se₃家族常用的四带k·p体哈密顿量模型出发，为Bi₂Se₃、Bi₂Te₃及Sb₂Te₃推导了全新的参数集。我们采用针对Γ点附近从头算（ab initio）能带结构的拟合策略，该策略可实现低能体态与表面态的定量精准描述，同时避免在较高动量区间出现非物理低能态——这是常用微扰方法无法保障的。我们分析了能带各向异性与电子-空穴不对称性对拓扑表面态低能能谱的影响，得到了可自然局域于不同侧面的狄拉克（Dirac）表面态。在薄膜极限工况下，当表面态通过体相发生杂化时，我们采用薄膜模型开展分析，并从从头算计算中推导得到与厚度相关的模型参数；与忽略该体系中相关多体效应的体模型不同，该参数集与实验解析得到的能带结构吻合度极佳。本研究所提出的通用建模方法，可为基于真实拓扑材料的纳米电子器件的精准模拟提供可靠的研究起点。本数据集包含对应发表论文中所使用的数据。