B36 borophene as an electronic sensor for formaldehyde: Quantum chemical analysis

•B36 borophene sheet can be used as a chemical sensor for HCOH detection.•The B36 is sensitive to the concentration of HCOH.•When the B36 adsorbs HCOH molecules, it is converted to a p-type semiconductor.

Pristine carbon nanotubes and graphene show great sensitivity toward several lethal gases but cannot identify some extremely toxic chemicals such as formaldehyde (HCOH). Recent successful synthesis of all-boron graphene-like sheets attracted strong interest in exploring their possible applications. Herein, we inspected the potential application of B36 borophene sheet as a sensor for HCOH detection, using density functional theory computations. Different theoretical levels including B97D and Minnesota 06 functionals with different basis sets were employed. It was predicted that the electrical conductivity of B36 borophene significantly increases at the presence of HCOH molecules, thereby generating an electrical signal. The electrical signal is increased by increasing the number of adsorbed HCOH molecules, indicating that this sensor is sensitive to the concentration (or pressure) of HCOH gas. These results suggest that the pristine borophene may be used in the HCOH chemical sensors.