Design molecular rectifier and photodetector with all-boron fullerene

•Full-boron fullerene B40 was applied to design molecular device.•Large rectification ratio was observed in the molecular device.•The molecular device has excellent optical properties and can be used as photodetector.

All-boron fullerene B40 is a highly stable molecule, which has been successfully synthesized in recent experiment. In this paper, with Au as two electrodes, the single-molecule device Au–B40–Au was investigated by using density functional theory and non-equilibrium Green׳s function method. The results show that the device can exhibit large rectification ratio and significant negative differential resistance. More importantly, the photocurrent of the device has different responses in the infrared, visible and ultraviolet regions. The excellent optoelectronic properties ensure that the device can be used as photodetector.