Electronic and optical properties modulation of heterostructures based on GeP3 and h-BN under biaxial strain

Abstract

GeP₃ attracts attention for its high carrier mobility and broad-spectrum absorption. However, its low Seebeck coefficient leads to metallic behavior in multilayer structures, limiting applications. Using first-principles methods and molecular dynamics, this study investigates the stability, electronic properties, and optical performance of h-BN insulating layer heterostructures, and explores the effects of biaxial strain. Results show that the monolayer GeP₃/h-BN heterostructure retains intrinsic properties while adjusting the bandgap, and the introduction of h-BN significantly enhances the thermal stability of monolayer GeP₃. The h-BN layer optimizes light absorption and emission in the visible range and causes a slight red shift in the absorption of bilayer GeP₃, creating a filter-like effect. Strain precisely adjusts the heterostructure’s bandgap, with −6% to + 6 % strain yielding a 0.6 eV bandgap change without stacking effects. The findings provide guidance for the study and application of GeP₃/h-BN heterostructures in optoelectronic devices under various environmental conditions.