Based on density functional theory at GGA/PBE/DNP computational level, this study proposed a covalent organic framework called B6N6 for using a cathinone drugs (CA) detection sensor. The most stable S1 complex with an adsorption energy of − 0.5 eV with percentage changes of work function and band gap − 11.09 and − 57.39 %, respectively, was introduced as the ɸ-type and electrochemical sensor. The calculated recovery time of 0.3 ms for desorption of the drugs from the desired B6N6 is in the acceptable range of practical application, so the B6N6 sheet is presented as a promising material for sensing cathinone drugs.
