Layer-controlled band alignment, work function and optical properties of few-layer GeSe

The electronic properties, such as the layer-dependent behavior of the band structure, band gap, work function alignment and dielectric properties of the few-layer GeSe are systematically investigated via gradient-corrected density functional theory computations, inspired by the experimentally observation of two-dimension materials such as graphene, phosphorene, MoS2 and BN. The results indicate that the few-layer GeSe presents a robust direct band gap, which decreases with increasing the thickness from bilayer (1.15 eV) to six-layer (1.00 eV) around the X point. Furthermore, the work function increases rapidly from monolayer (4.44 eV) to trilayer (4.95 eV). The robust direct band gap characteristics and the layer-dependent band gap suggest that the few-layer GeSe is a promising material for efficient solar energy harvesting applications. The layer dependence of the GeSe work function offers a practical route to tune the Schottky barrier in GeSe based electronic devices. Our results provide new insights on utilizing the layer-controlled band gap of the atomic layers of GeSe.