Applied Surface Science, Vol.476, 308-316, 2019
Study on electronic and optical properties of the twisted and strained MoS2/PtS2 heterogeneous interface
We report electronic and optical properties of the MoS2/PtS2 heterogeneous interfaces subject to various twisting angles based on the first principles simulation. In order to sustain the structural stability and avoid to have a large size cell, the optimized rotation angles of the MoS2/PtS2 heterogeneous interfaces are 19.1% 30.0 degrees and 40.9 degrees. It is found from the first principle simulation that the absolute passband amplitude of the refractive index, extinction coefficient, reflectivity and absorption coefficient curves under 30.0 degrees rotation angle are 6-12 times higher than 19.1 degrees and 40.9 degrees rotation angles of the MoS2/PtS2 heterogeneous interfaces. Moreover, under the 30.0 degrees twisting angle, the absorption coefficient in the absorption spectrum can reach to or above 10(5)/cm. The absorption spectrum has a red-shift and a broadening effect with the tensile strain, from roughly 700 nm (0% externally strain) to 1050 nm (5% externally strain). The prominent optical properties of MoS2/PtS2 heterogeneous interface under 30 degrees rotation angle still exist after taking into consideration the spin-orbit coupling (SOC) effect. These results suggest that the MoS2/PtS2 heterogeneous interfaces will have great potential applications in tunable optoelectronic devices.