Binding of DNA/RNA nucleobases, aromatic amino acids and heterocyclic molecules on two-dimensional silicene and germanene sheets have been investigated for the application of sensing of biomolecules using first principle density functional theory calculations. Binding energy range for nucleobases, amino acids and heterocyclic molecules with both the sheets have been found to be (0.43–1.16 eV), (0.70–1.58 eV) and (0.22–0.96 eV) respectively, which along with the binding distances show that these molecules bind to both sheets by physisorption and chemisorption process. The exchange of electric charges between the monolayers and the incident molecules has been examined by means of Bader charge analysis. It has been observed that the introduction of DNA/RNA nucleobases, aromatic amino acids and heterocyclic molecules alters the electronic properties of both silicene and germanene nano sheets as studied by plotting the total (TDOS) and partial (PDOS) density of states. The DOS plots reveal the variation in the band gaps of both silicene and germanene caused by the introduction of studied molecules. Based on the obtained results we suggest that both silicene and germanene monolayers in their pristine form could be useful for sensing of biomolecules.

利用第一原理密度泛函理论计算，已经研究了DNA / RNA核碱基，芳香族氨基酸和杂环分子在二维硅烯和锗烯片上的结合，以用于生物分子的传感。核碱基，氨基酸和杂环分子在两个表中的结合能范围分别为（0.43–1.16 eV），（0.70–1.58 eV）和（0.22–0.96 eV），以及结合距离表明：这些分子通过物理吸附和化学吸附过程结合到两个薄片上。已经通过Bader电荷分析检查了单分子层和入射分子之间的电荷交换。据观察，DNA / RNA核碱基的引入，通过绘制状态的总（TDOS）和部分（PDOS）密度，研究了芳香族氨基酸和杂环分子改变了硅和锗烯纳米片的电子性能。DOS图揭示了由于研究分子的引入引起的硅和锗的带隙的变化。基于获得的结果，我们认为原始形式的硅单分子层和锗烯单分子层均可用于感测生物分子。