Single layer lead iodide: computational exploration of structural, electronic and optical properties, strain induced band modulation and the role of spin–orbital-coupling

Abstract

Graphitic like layered materials exhibit intriguing electronic structures and thus the search for new types of two-dimensional (2D) monolayer materials is of great interest for developing novel nano-devices. By using density functional theory (DFT) method, here we for the first time investigate the structure, stability, electronic and optical properties of monolayer lead iodide (PbI₂). The stability of PbI₂ monolayer is first confirmed by phonon dispersion calculation. Compared to the calculation using generalized gradient approximation, screened hybrid functional and spin–orbit coupling effects can not only predicts an accurate bandgap (2.63 eV), but also the correct position of valence and conduction band edges. The biaxial strain can tune its bandgap size in a wide range from 1 eV to 3 eV, which can be understood by the strain induced uniformly change of electric field between Pb and I atomic layer. The calculated imaginary part of the dielectric function of 2D graphene/PbI₂ van der Waals type hetero-structure shows significant red shift of absorption edge compared to that of a pure monolayer PbI₂. Our findings highlight a new interesting 2D material with potential applications in nanoelectronics and optoelectronics.