Sensing behavior of porous B6N6 boron nitride covalent organic framework toward cathinone drugs: A DFT study

Abstract

• Sensing properties of the B 6 N 6 platform toward the illicit cathinone drugs are approved. • The drugs is adsorbed with an adsorption energy of -0.5 eV in the gas phase in the most stable complexes. • The significant change in conductivity of B 6 N 6 upon interaction with cathinone drugs observed. • The recovery time for the desired sensor in UV irradiation is calculated 0.3 ms. Based on density functional theory at GGA/PBE/DNP computational level, this study proposed a covalent organic framework called B 6 N 6 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 B 6 N 6 is in the acceptable range of practical application, so the B 6 N 6 sheet is presented as a promising material for sensing cathinone drugs.