1-(3-trifluoromethylphenyl)piperazine (TFMPP) is one of the commonly abused drugs in the illicit drug market. Its detection or identification is important to investigate. In this work, density function theory (DFT) approach was used to analyse silicon or aluminium doped C60 fullerenes and TFMPP interactions for possible sensor applications. Stabilities of the investigated systems were examined in terms of the adsorption energies of TFMPP onto Si and Al decorated fullerenes. It was found that AlC59+TFMPP resulted in higher adsorption energies compared to SiC59+TFMPP. We also considered the band gap energy and concluded that Si and Al decorated fullerenes are sensitive to the presence of TFMPP in both the gas phase and aqueous medium.