In-depth electronic behavior of pentagraphene and pentagonal-silicene sheets for DNA nucleic-base detection: implications for genetic biomarker sensing

Physical Chemistry Chemical Physics, Год журнала: 2025, Номер 27(10), С. 5172 - 5185

Опубликована: Янв. 1, 2025

Silicon-based chemical sensors are optimal for detecting biological entities due to their fast response, biocompatibility, and non-invasive nature. In this work, we proposed pristine metal [gold (Au) tungsten (W)]-doped pentagonal silicene (p-Si) pentagraphene (PG) as materials single DNA nucleobase sensors. Using first-principles calculations, presented a comparative study of nucleobases-adenine (A), guanine (G), cytosine (C), thymine (T)-adsorbed on metal-doped PG p-Si determine potential detectors or other species. The calculated binding affinities the surfaces using M062X/6-31G* level theory adsorption energies from DFT predicted higher sensitivity towards nucleobases compared p-Si, with evident changes in work function band structure properties. later section, showed that doping Au W significantly enhanced both nucleobases, evidenced by electronic structures PDOS calculations. significant properties upon make them promising candidates rapid sensing, sequencing, identification elements. This provides new insights into physical interactions between biomolecules PG/p-Si, highlighting templates nanobiological devices. Both properties, suggesting could be effectively used biomolecule sensing applications.

Язык: Английский

Possibility of gallium sulfide nanoflakes for detection and adsorption of O2 and H2O: A DFT and thermodynamic perspective

Computational and Theoretical Chemistry, Год журнала: 2025, Номер unknown, С. 115231 - 115231

Опубликована: Апрель 1, 2025

Язык: Английский

DNA Nucleobase Interaction Driven Selective Sensing Properties of Monolayer Delta Tellurene

Surfaces and Interfaces, Год журнала: 2024, Номер unknown, С. 105546 - 105546

Опубликована: Ноя. 1, 2024

Язык: Английский