Computational design of a nanoconjugate model of pyrene-linked CdTe quantum dot for the detection of trinitrotoluene

•This work demonstrates a nanoconjugate model of pyrene-linked CdTe quantum dot for TNT detection.•The bandgap of CdTe QD-pyrene/TNT nanocomposite reduced significantly compared to others.•The CdTe QD-pyrene/TNT constructs type-II band alignment because the LUMO of TNT appears in the bandgap region of CdTe QD.•A faster electron transfer may be feasible from CdTe QD to TNT due to the favourable electronic structure of CdTe QD-pyrene/TNT nanocomposite.