Removing artificial bands from the back side of surface slabs with pseudohydrogen atoms has become the method of choice to boost the convergence of density-functional theory (DFT) surface calculation with respect to slab thickness. In this paper we apply this approach to semipolar compound semiconductor surfaces, which have recently become attractive for device applications. We show that approaches employing saturation of dangling bonds by pseudohydrogen atoms alone are inadequate to properly passivate the surfaces, remove spurious surface states from the fundamental band gap, and achieve flat band conditions in the slab. We propose and successfully apply to technologically interesting semipolar wurtzite surfaces of III-N, III-V, and II-VI semiconductors a reconstruction-inspired passivation scheme that utilizes native anions to passivate cation dangling bonds and pseudohydrogen atoms to obey the electron counting rule and compensate for polarization-induced surface-bound charges. This scheme is generic and robust and can be straightforwardly implemented in DFT investigations of low-symmetry surfaces as well as in high-throughput and machine learning studies.

中文翻译：

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在密度泛函理论平板计算中计算低对称化合物半导体表面的高效电子钝化方案

用假氢原子从平板的背面去除人造带已成为增强平板坯厚度的密度泛函理论（DFT）表面计算收敛性的一种选择方法。在本文中，我们将这种方法应用于半极性化合物半导体表面，这种表面最近对于设备应用变得有吸引力。我们表明，仅利用假氢原子采用悬空键饱和的方法不足以适当地钝化表面，从基带隙中去除杂散表面状态，并在平板中实现平坦的带状条件。我们提出并成功地将III-N，III-V，II-VI半导体采用一种受重建启发的钝化方案，该方案利用天然阴离子钝化阳离子的悬空键和伪氢原子，以遵守电子计数规则并补偿极化引起的表面束缚电荷。该方案具有通用性和鲁棒性，可以在低对称表面的DFT研究以及高通量和机器学习研究中直接实现。