BCl3 Adsorption on Pristine, S-Doped, and Cr-Doped Graphynes: A DFT Study

The adsorption of boron trichloride (BCl 3 ) was explored onto pristine, S-doped, and Cr-doped graphyne through density functional theory computations. The interaction of BCl 3 with pristine graphyne was weak and, thus, this sheet cannot be used as a sensor. Although S-doping strengthens the interaction, the S-doped sheet cannot still be used as a sensor. However, the reactivity and sensitivity of the sheet are significantly increased toward BCl 3 by replacing the C atom of graphyne with the transition metal Cr. The HOMO-LUMO gap of Cr-doped graphyne reduces from 2.18 to 1.38 eV following the adsorption of BCl 3 , which significantly increases the electrical conductivity. Thus, the great change in the conductivity can be converted into an electronic signal, indicating that Cr-doped graphyne may be a promising sensor for BCl 3 . Also, its work function is considerably decreased by the adsorption process, indicating that it can also work as a work function-type sensor for BCl 3 detection.