Nb3Cl8 is a unique subset of 2D crystalline materials renowned for their Kagome structure and distinctive flat energy bands. These bands contribute to the distinct electronic behavior, rendering Nb3Cl8 a compelling subject for study. In this study, by employing ab initio calculations, the impact of pressure on the electronic properties of Nb3Cl8is scrutinized, yielding valuable insights. Under high pressures, Nb3Cl8 undergoes a transition from a semiconductor state (with a 1.23 eV bandgap) to a metallic one, accompanied by electronic band restructuration. Notably, the flat energy bands are suppressed with increasing pressure. Furthermore, this investigation underscores the distinctive nature of flat energy bands in Nb3Cl8, delving into quantum effects, particularly their association with the quantum confinement of electronic states. The confinement of charge carriers in Nb3Cl8 results in discrete energy levels, corresponding to specific orbitals in the density of states, indicating robust electron confinement. Pressure‐induced changes in the energy gap between these quantized levels suggest a decrease in confinement strength. Consequently, the study lays a robust foundation for future exploration, contributing to the development of innovative electronic devices grounded in quantum confinement effects.

中文翻译：

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拓扑平带 Kagome Nb3Cl8 化合物中压力驱动的本征量子限制和半导体到金属的转变

铌3氯8是二维晶体材料的独特子集，以其 Kagome 结构和独特的平坦能带而闻名。这些带有助于独特的电子行为，使 Nb3氯8一个引人注目的研究课题。在本研究中，通过从头计算，压力对 Nb 电子性质的影响3氯8进行审查，产生有价值的见解。在高压下，Nb3氯8经历从半导体态（带隙 1.23 eV）到金属态的转变，并伴随着电子能带重构。值得注意的是，平坦的能带随着压力的增加而受到抑制。此外，这项研究强调了 Nb 中平坦能带的独特性质3氯8，深入研究量子效应，特别是它们与电子态量子限制的关联。 Nb 中载流子的限制3氯8结果产生离散的能级，对应于状态密度中的特定轨道，表明强大的电子限制。压力引起的这些量子能级之间的能隙变化表明限制强度的降低。因此，这项研究为未来的探索奠定了坚实的基础，有助于基于量子限制效应的创新电子设备的开发。