Optical and tunable electronic properties of doped PtS2/ZrS2 Van Der Waals heterostructure under the effect of strain and electric field

Abstract

The unique properties of van der Waals Heterostructure (vdwH) composed of two different monolayers also make it a research hotspot. The compatible electronic and optical properties of doped PtS2/ZrS2 vdwH under an applied electric field and strain have been carefully studied using first-principles calculations. The results show that PtS2/ZrS2 vdwH has a typical Type-II band alignment and an indirect band gap of 0.76 eV. Different doping positions will cause the band gap of the heterojunction to decrease to varying degrees. By adjusting the interlayer spacing or applying external electric field and strain, the band gap value of PtS2/ZrS2 vdwH can be observed to change regularly. It is worth mentioning that when the applied electric field strength reaches 0.9 V/Å and the biaxial strain reaches −7%, the heterostructure becomes metal. ASnd the doped PtS2/ZrS2 vdwH will change from indirect band gap to direct band gap under both positive electric field and biaxial strain. In addition, PtS2/ZrS2 vdwH exhibits better light absorption performance in the ultraviolet region than the single layer, and doping will enhance the light absorption capacity of the heterostructure in the visible region, which indicates that the new two-dimensional PtS2/ZrS2 vdwH will become a powerful candidate for optoelectronic materials and UV detectors.