Study of the Structure Interfacing of 2-Dimensional Materials for Optoelectronic Devices

Inorganic cesium lead halide (CsPbX₃) together with 2D transition metal dichalcogenides have indicated an improvement in optoelectronic performances of optoelectronic devices. We have broadly examined the structural, electronic, and optical properties of CsPbI₃ with two-dimensional MXY (M = Mo, W, and XY = S, Se), by using DFT calculations.

The bandgap of the isolated surfaces and the heterostructures between CsPbI₃ and two-dimensional MXY were calculated. The effective mass of isolated surfaces with the CsPbI₃ and 2-dimensional MXY heterostructures was calculated and the differential charge analysis were executed. Fermi level and Eigenvalues (VBM/CBM) were calculated for the heterostructures and are presented in the study.

The simulation results show that the bandgap was reduced when CsPBI₃ was coupled with other heterostructures. The analysis indicates that CsPbI₃/MoS₂ has the greatest absorption in the visible-ultraviolet range while the absorption of MXY surfaces is lower than CsPbI₃ bulk.

All results indicate that interfacing CsPbI₃ with MXY effectively improves absorption spectra in the visible-to-ultraviolet region, and thus CsPbX₃ when coupled with 2D transition metal dichalcogenides has a great potential to improve the efficiency of 2-dimensional materials in optoelectronic device applications.