Anisotropic strain effects on phosphorene/graphene heterostructure: A pathway to enhanced properties for sustainable energy applications

This work explores the impact of anisotropic strain (zigzag and armchair directions) on the structural, electronic, transport, and optical properties of P3C4, a lateral heterostructure composed of black phosphorene (BP) and graphene (Gr). Using density functional theory (DFT), combined with phonon dispersion and ab initio molecular dynamics calculations, P3C4 demonstrates exceptional structural stability. Electronic analysis reveals that unstrained P3C4 is a semiconductor with an indirect bandgap of 0.81 eV and a type I band alignment. The application of strain enables precise tuning of the bandgap, work function, and electronic structure, making it suitable for advanced energy systems. Transport analysis highlights enhanced carrier mobility under (−5 %) strain in the zigzag direction, while electrical conductivity significantly improves under varying temperature conditions. Additionally, optical properties reveal superior visible light absorption compared to isolated BP and Gr monolayers. These findings highlight the potential of P3C4 heterostructures for sustainable energy applications, particularly in energy conversion and optoelectronic devices, contributing to global efforts toward carbon neutrality and efficient energy utilization.