Density Functional Theory Assessment of Ti-Decorated 2D BeN ₄ Nanosheets for Glucose Sensing

Two-dimensional (2D) nanomaterials are receiving significant attention in flexible biosensors, especially for glucose (Glu) sensing, due to their unique physicochemical properties, such as a large surface-to-volume ratio, mechanical strength, and excellent thermal and electrical conductivities. In the present work, we report a density functional theory investigation of the Glu-sensing capability of transition-metal (Cr and Ti)-functionalized 2D BeN4 nanosheets. The results indicate that the Ti-decorated BeN4 nanosheet exhibits higher Glu adsorption energy (−1.30 eV) compared to pristine (−0.51 eV) and Cr-decorated BeN4 (−0.69 eV) systems. The BeN4 nanosheet interacts with Ti through charge transfer from Ti to BeN4. Adsorption of the Glu molecule on BeN4+Ti occurs via the charge transfer between the O 2p orbital of Glu and the Ti 3d orbital. Ab initio molecular dynamics simulations at 300 K for the BeN4+Ti system confirm the structural stability. Furthermore, the positive phonon frequencies in the phonon dispersion plot ensure the dynamical stability of the system. The BeN4+Ti nanosheet also exhibits an excellent recovery time of 14 s under yellow light at 415 K. Overall, these findings indicate that the Ti-adorned BeN4 nanosheet is a promising candidate for Glu sensing. These comprehensive analyses provide a strong theoretical foundation for the fabrication of BeN4+Ti nanosheet-based glucometers for biomolecule (Glu) detection.