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Effects that are not captured by the generalized-gradient density-functionaltheory play a prominent effect on the structural binding, and on the electronicand optical properties of reduced-dimensional and weakly-bound materials. Here,we report the exfoliation energy of selenium and tellurium atomic chains withnon-empirical van der Waals corrections, and their electronic and opticalproperties with the GW and Bethe-Salpeter formalisms. The exfoliation energy isfound to be within 0.547 to 0.719 eV/u.c. for the selenium atomic chain, and0.737 to 0.926 eV/u.c. for the tellurium atomic chain (u.c. stands for unitcell), depending on the approximation for the van der Waals interaction and thenumerical tool chosen. The GW electronic bandgap turned out to be 5.22--5.47(4.44--4.59) eV for the Se (Te) atomic chains, with the lowest bound obtainedwith the Godby-Needs (GB), and the upper bound to the Hybertsen-Louie (HL)plasmon-pole models (PPMs). The binding energy of the ground-state excitonicstate ranges between 2.69 to 2.72 eV for selenium chains within the HL and GBPPM, respectively, and turned out to be 2.35 eV for tellurium chains with bothapproximations. The ground state excitonic wave function is localized within 50\AA{} along the axis for both types of atomic chains, and its energy lieswithin the visible spectrum: blue [2.50(GN)--2.78(HL) eV] for selenium, andyellow--green [2.09(GN)--2.28(HL) eV] for tellurium, which could be useful forLED applications in the visible spectrum.

Exfoliation energy, quasi-particle bandstructure, and excitonic properties of selenium and tellurium atomic chains