▎ 摘　　要

Two-dimensional nanostructures attracted considerable attention as chemical sensors for different biological molecules. Here, DFT calculations were performed to probe the potential application of pristine AlN nanosheet (AlNNS) as well as Pt-decorated AlNNS (Pt@AlNNS) in recognition of thioguanine (TG) drug. The sensing response of AlNNS to the TG is very small (similar to 11.1 at 298 K) due to a small adsorption energy (AE) of -0.18 eV. The Pt atom preferentially adsorbed above an Al-N bond, releasing the energy of 2.72 eV. We found that the TG powerfully adsorbed on the Pt@AlNNS with AE of -1.12 eV and the sensing response increased to 485.3 by the Pt decoration. The recovery time was attained to be 11.9 s for the TG desorption from the Pt@AlNNS surface. Consequently, the Pt@AlNNS can transform the presence of TG molecules into electrical signal, and it may potentially be applied as an electronic sensor for TG drug detection.