Modulating via External Electric Field an Electronic Band Gaps in 2D 1T-PdS2 monolayer

Abstract We have examined structural stability and electronics properties of 2D 1T-PdS 2 monolayer within the Density Functional Theory (DFT). 1T-PdS 2 monolayer has indirect narrow band gap of 1.16 eV along the wave vector path of Γ-M-K-Γ in first Brillouin zone. The positive phonon dispersion curves at gamma point confirmed the dynamic stability of the 1T-PdS 2 monolayer. Under the external electric field E → effect, the diverting nature has seen in the electronic band gaps within the intensity span of -5.0 V/Å to +5.0 V/Å along ±Z-direction. Hence, we could modulate the band gaps of semiconductor by applying external electric field, which is helpful for band engineering application. In this way, the semiconductor 2D 1T-PdS 2 monolayer is capable candidate for nanoelectronics devices.