预测范德华材料中的反常量子约束效应

Kamal Choudhary, F. Tavazza
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引用次数: 7

摘要

已知具有范德华键的材料表现出量子约束效应,其中材料的三维(3D)实现的电子带隙低于其二维(2D)对应的电子带隙。然而,存在异常量子约束效应(AQCE)的可能性,其中带隙趋势是相反的。在这项工作中,我们通过计算来确定发生这种AQCE的材料。利用密度泛函理论(DFT),我们在JARVIS-DFT数据库中计算了块体及其相应单层的~1000个OptB88vdW(半局部泛函)、~50个HSE06和~50个PBE0(混合泛函)带隙。OptB88vdW识别出65种AQCE材料,但混合功能只在14种情况下证实了这一发现。通过HSE06和PBE0确定的一些AQCE体系是:氢氧化物或氧化物氢氧化物(AlOH2, Mg(OH)2, Mg2H2O3, Ni(OH)2, SrH2O3)以及sb -卤素-硫族化合物(SbSBr, SbSeI)和碱-硫族化合物(RbLiS和RbLiSe)。基于能带结构和态投射密度的详细电子结构分析表明,AQCE通常表现为单层中导带的降低和相应的pz电子轨道贡献的变化,在二维情况下,z为非周期方向。我们相信我们的计算结果将刺激实验验证结果的努力,并将对基于低维材料的带隙工程应用产生影响。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Predicting anomalous quantum confinement effect in van der Waals materials
Materials with van der Waals-bonding are known to exhibit quantum confinement effect, in which the electronic bandgap of the three-dimensional (3D) realization of a material is lower than that of its two-dimensional (2D) counterpart. However, the possibility of an anomalous quantum confinement effect (AQCE) exists, where the bandgap trend is reversed. In this work, we computationally identify materials for which such AQCE occurs. Using density functional theory (DFT), we compute ~1000 OptB88vdW (semi-local functional), ~50 HSE06 and ~50 PBE0 (hybrid functional) bandgaps for bulk and their corresponding monolayers in the JARVIS-DFT database. OptB88vdW identifies 65 AQCE materials, but the hybrid functionals only confirm such finding in 14 cases. Some of the AQCE systems identified through HSE06 and PBE0 are: hydroxides or oxide hydroxide compounds (AlOH2, Mg(OH)2, Mg2H2O3, Ni(OH)2, SrH2O3) as well as Sb-halogen-chalcogenide compounds (SbSBr, SbSeI) and alkali-chalcogenides (RbLiS and RbLiSe). A detailed electronic structure analysis, based on band-structure and projected density of states, shows AQCE is often characterized by lowering of the conduction band in the monolayer and corresponding changes in the pz electronic orbital contribution, with z being the non-periodic direction in the 2D case. We believe our computational results would spur the effort to validate the results experimentally and will have impact on bandgap engineering applications based on low-dimensional materials.
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