First-principles study of electronic structure and optical properties of monolayer defective tellurene

Abstract

Monolayer tellurene is a novel two-dimensional semiconductor with excellent intrinsic properties. It is helpful in understanding doping and scattering mechanism to study the electronic structure of defective tellurene, thus it is important for the application of tellurene in electronic and photo-electronic devices. Using first-principles calculation based on the density functional theory, we investigate the effects of commonly seen point defects on the electronic structure and optical properties of monolayer <i>β</i>-Te. Seven kinds of point defects that may be present in <i>β</i>-Te are designed according to the lattice symmetry, including two single vacancies (SV-1, SV-2), two double vacancies (DV-1, DV-2) and three Stone-Wales (SW) defects (SW-1, SW-2, SW-3). It is found that the defect formation energies of these defects are 0.83–2.06 eV, which are lower than that in graphene, silicene, phosphorene and arsenene, suggesting that they are easy to introduce into monolayer <i>β</i>-Te. The two most stable defects are SV-2 and SW-1 where no dangling bond emerges after optimization. The calculated band structures show that all seven defects have little effect on the band gap width of monolayer <i>β</i>-Te, but they can introduce different numbers of impurity energy levels into the forbidden band. Among them, the SV-1, SV-2, DV-1 and SW-2 each act as deep level impurities which can be recombination centers and scattering centers of carriers, SW-1 acts as a shallow level impurity, DV-2 and SW-3 act as both deep level impurity and shallow level impurity. Besides, SW-1, SW-2 and DV-1 can change the band gap of monolayer <i>β</i>-Te from direct band gap to indirect band gap, which may result in the increase of the lifetime of carriers and decrease of photoluminescence of monolayer <i>β</i>-Te. The optical properties of monolayer <i>β</i>-Te, which are sensitive to the change in band structure, are also affected by the presence of defects. New peaks are found in the complex dielectric function and the absorption coefficient of defective monolayer <i>β</i>-Te in an energy range of 0–3 eV, of which the number and the position are dependent on the type of defect. The SV-1, DV-1, DV-2 and SW-2 can enhance the light response, polarization ability and light absorption in the low energy region of monolayer <i>β</i>-Te. This research can provide useful guidance for the applications of <i>β</i>-Te in the electronic and optoelectronic devices.