The strain regulated physical properties of PbI2/g-C3N4 for potential optoelectronic device

Abstract

Abstract The van der Waals (vdW) heterostructures of Z-scheme PbI2/g-C3N4 with an indirect bandgap have gained much attention in recent years due to their unique properties and potential applications in various fields. However, the optoelectronic characteristics and strain-modulated effects are not yet fully understood. By considering this, six stacking models of PbI2/g-C3N4 are proposed and the stablest structure is selected for further investigation. The uniaxial and biaxial strains (−10%–10%) regulated band arrangement, charge distribution, optical absorption in the framework of density functional theory are systematically explored. The compressive uniaxial strain of −8.55% changes the band type from II→I, and the biaxial strains of −7.12%, −5.25%, 8.91% change the band type in a way of II→I→II→I, acting like the ‘band-pass filter’. The uniaxial strains except −10% compressive strain, and the −6%, −4%, 2%, 4%, 10% biaxial strains will enhance the light absorption of PbI2/g-C3N4. The exerted strains on PbI2/g-C3N4 generate different power conversion efficiency ( η PCE ) values ranging from 3.64% to 25.61%, and the maximum η PCE is generated by −6% biaxial strain. The results of this study will pave the way for the development of new electronic and optoelectronic materials with customized properties in photocatalytic field and optoelectronic devices.