Electronic and vibrational properties of TcS2 and TcS2/Stanene heterobilayer using density functional theory

In the last four years, 2D-TMDs materials have gained huge attention from researchers because they represent another means of getting a material with bandgap energy and stable dynamically for electronics applications. Astonishingly, few of them have synthesized and there is still a lack of theoretical and experimental data on their bandgap energy, which limits the chance of producing new physical properties. Based on the density functional theory, we study the structural, electronic, and vibrational properties of TcS2 monolayer and TcS2/Stanene bilayer, respectively. Our results confirm that the predicted geometry can generate the structural parameters well, where very good agreement was obtained between the calculated and previous studies for the TcS2 monolayer. By determining the spectra of phonons, we show that they are dynamically stable. In addition, our GGA + vdW computations show that the bandgap of TcS2/Stanene is significantly larger than that of PdS2/Silicene (1.18 eV with GGA + vdW) by about 0.20 eV and that of PtS2/Silicene (0.83 eV with GGA + vdW) around 0.54 eV. •We study the electronic and vibrational properties of TcS2 and TcS2/Stanene.•Our 2D systems are full dynamically stable, which shown by their phonon dispersion.•TcS2/Stanene is a semiconductor, which is a promising candidate for applications in the future.