论文标题

使用密度函数理论计算的磷烯对电子DNA测序的可行性评估

Evaluation of the Feasibility of Phosphorene for Electronic DNA Sequencing Using Density Functional Theory Calculations

论文作者

Henry, Matthew B., Tumbapo, Mukesh, Wilson, Kolby, Tayo, Benjamin O.

论文摘要

使用二维(2D)材料(例如石墨烯)的电子DNA测序最近成为了DNA测序技术的下一代。由于其商业可用性以及出色的物理和导电性能,石墨烯已被多个理论和实验组广泛研究以进行DNA测序。尽管取得了这种进展,但使用石墨烯进行测序仍然是一个重大挑战。这是由于石墨烯的疏水性,这会导致DNA碱通过强π-π相互作用粘贴在其表面上,从而降低了易位速度和增加错误率。为了避免这一挑战,科学界将注意力转移到了除石墨烯之外的其他2D材料上。一种这样的材料是磷烯。在本文中,我们使用密度功能理论(DFT)进行了第一原则计算研究,以评估磷烯使用两个检测原理(即纳米孔和纳米替象)区分单个DNA碱基的能力。我们观察到,与石墨烯相比,DNA碱基的结合能较低。与石墨烯相比,由于与DNA碱基相互作用而引起的能隙调制非常重要。我们的研究表明,磷烯优于石墨烯,因此是电子DNA测序的有希望的替代方法。

Electronic DNA sequencing using two-dimensional (2D) materials such as graphene has recently emerged as the next-generation of DNA sequencing technology. Owing to its commercial availability and remarkable physical and conductive properties, graphene has been widely investigated for DNA sequencing by several theoretical and experimental groups. Despite this progress, sequencing using graphene remains a major challenge. This is due to the hydrophobic nature of graphene, which causes DNA bases to stick to its surface via strong π-π interactions, reducing translocation speed and increasing error rates. To circumvent this challenge, the scientific community has turned its attention to other 2D materials beyond graphene. One such material is phosphorene. In this article, we performed first-principle computational studies using density functional theory (DFT) to evaluate the ability of phosphorene to distinguish individual DNA bases using two detection principles, namely, nanopore and nanoribbon modalities. We observe that binding energies of DNA bases are lower in phosphorene compared to graphene. The energy gap modulations due to interaction with DNA bases are very significant in phosphorene compared to graphene. Our studies show that phosphorene is superior to graphene, and hence a promising alternative for electronic DNA sequencing.

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