Theoretical investigation of Br2 and Cl2 detection by the pristine and Co-doped graphyne

The Br2 and Cl2 interaction with the intrinsic Co-doped graphyne nanosheets has been explored by density functional theory calculations. Two vertical parallel configurations were identified for adsorption. Calculations showed that adsorption of was stronger than on nanosheet. Neither nor could make serious changes to HOMO–LUMO gap (Eg) electrical resistance pristine sheet. By manipulating structure Co atom, its reactivity sensitivity dramatically improved toward gases. Compared Cl2, much more decreases Eg (~ ?40.25%). Thus, may selectively recognize gas in presence Cl2. computed recovery time value from surface is 36.4 s, which shows graphyne, as a sensor, benefits short detect Br2.