• 文献标题:   Electronic and work function-based glucose sensors on graphene, silicene, and germanene sheets-DFT studies
  • 文献类型:   Article
  • 作  者:   DEVI PK, SINGH KK
  • 作者关键词:   graphene, silicene, germanene, glucose sensor, electronic propertie, nbo charge transfer
  • 出版物名称:   COMPUTATIONAL THEORETICAL CHEMISTRY
  • ISSN:   2210-271X EI 1872-7999
  • 通讯作者地址:  
  • 被引频次:   0
  • DOI:   10.1016/j.comptc.2023.114134 EA MAY 2023
  • 出版年:   2023

▎ 摘  要

Diabetes is a chronic health condition caused due to a metabolic disorder that results in high blood sugar levels. Diabetes would be the seventh-prominent reason for mortality according to recent studies. There is a need for the improvement of selective and sensitive glucose detection in medicine, clinical diagnostics, and the food industry. We have studied a density functional theory (DFT) method of the adsorption of glucose on pure graphene, sil-icene, and germanene sheets. For the above-mentioned structures the optimized geometries adsorption energies have been calculated to analyze the suitability and efficiency for glucose sensing. The electronic properties such as charge transfer analysis, band gap, fermi energy, work function, and density of states have been studied into attention. Our result reveals that the interaction between glucose with pristine graphene sheet is strong chem-isorption when compared to the case of pristine silicene and pure germanene which exhibits weak chemisorption suitable for sensors. However pristine germanene shows high bandgap variation when compared to silicene indicating that it can act as an electronic sensor. To modify the adsorption properties by improving its chemical reactivity and electronic structure, we suggest either doping with different atoms, preparing sheets with defects or chemical functionalization have to be applied.