Diverse electronic properties of 2D layered Se-containing materials composed of quasi-1D atomic chains

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.