The two-dimensional (2D) atomically thin layered materials have attracted significant attention for constructing next-generation integrated electronic and optoelectronic devices. A special class of 2D materials composed of quasi one-dimensional (1D) atomic chains that show intriguing properties are less studied. Here, two Se-containing 2D layered materials α-Se and Sb2Se3 that have quasi-1D atomic chains are investigated via first-principles electronic structure calculations. Results shows that the electronic properties of n-monolayers (n-MLs) stacked α-Se and Sb2Se3 exhibit distinct layer-dependence electronic properties. The band gap of 2D α-Se remarkably decreases with increasing thickness, whereas the band gap of 2D Sb2Se3 show negligible change with thickness. The evolution of lattice phonon frequencies with thickness also show similar distinction. The underpinnings of the diverse electronic properties are attributed to the different electronic coupling among the layers of α-Se and Sb2Se3 that results in different van der Waals interactions among chains/layers. Our study demonstrates the rich diversity in the properties of 2D layered materials composed of lower-dimensional structural motifs.

中文翻译：

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由准1D原子链组成的2D层状含硒材料的不同电子性质。

二维（2D）原子薄层材料在构建下一代集成电子和光电设备方面引起了极大的关注。由准一维（1D）原子链组成的一类特殊的2D材料显示出吸引人的特性，对此的研究较少。在此，通过第一性原理电子结构计算研究了具有准1D原子链的两种含硒的2D层状材料α-Se和Sb2Se3。结果表明，堆叠有α-Se和Sb2Se3的n单层（n-MLs）的电子性能表现出明显的层依存性电子性能。2Dα-Se的带隙随厚度的增加而显着减小，而2D Sb2Se3的带隙随厚度的变化可忽略不计。晶格声子频率随厚度的变化也表现出相似的区别。不同电子性质的基础归因于α-Se和Sb2Se3层之间不同的电子耦合，这导致链/层之间的范德华相互作用不同。我们的研究表明，由低维结构图案组成的2D层状材料的特性具有丰富的多样性。