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

Abstract

Effects that are not captured by the generalized-gradient density-functional theory play a prominent effect on the structural binding, and on the electronic and optical properties of reduced-dimensional and weakly-bound materials. Here, we report the exfoliation energy of selenium and tellurium atomic chains with non-empirical van der Waals corrections, and their electronic and optical properties with the GW and Bethe-Salpeter formalisms. The exfoliation energy is found to be within 0.547 to 0.719 eV/u.c. for the selenium atomic chain, and 0.737 to 0.926 eV/u.c. for the tellurium atomic chain (u.c. stands for unit cell), depending on the approximation for the van der Waals interaction and the numerical 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 obtained with the Godby-Needs (GB), and the upper bound to the Hybertsen-Louie (HL) plasmon-pole models (PPMs). The binding energy of the ground-state excitonic state ranges between 2.69 to 2.72 eV for selenium chains within the HL and GB PPM, respectively, and turned out to be 2.35 eV for tellurium chains with both approximations. The ground state excitonic wave function is localized within 50 Å along the axis for both types of atomic chains, and its energy lies within the visible spectrum: blue [2.50(GN)--2.78(HL) eV] for selenium, and yellow--green [2.09(GN)--2.28(HL) eV] for tellurium, which could be useful for LED applications in the visible spectrum.