Nonequilibrium quantum transport properties of tetragonal zinc chalcogenide monolayers

Tetragonal zinc chalcogenide monolayers (TZCM) are emerging as interesting electronic materials with a direct band gap and relatively high carrier mobility. In this work, we report a theoretical investigation of electronic transport properties and photoelectric response properties of TZCM with gold contacts by density functional theory (DFT) and non-equilibrium Green's function (NEGF) methods. When there is no gate voltage applied, the current increases nonlinearly as bias voltage increases. Among the four proposed devices, the Au(100)/ZnS/Au(100) device has the best electronic transport performance and is most sensitive to the adjustment of bias voltage and gate voltage. The photocurrent calculation results indicate that the low-frequency oscillatory photocurrent of the Au(100)/ZnSe/Au(100) device in the high photon energy region may have potential applications in ultraviolet light-emitting diodes. The Au(100)/Zn₂SeS/Au(100) device has more stable photoelectric response and polarization sensitivity than the Au(100)/Zn₂SSe/Au(100) device. The Au(100)/TZCM/Au(100) devices exhibit considerable photocurrent and good extinction ratios. This work could pave the way for the future application of TZCM in the field of optoelectronics and so on.