DNA Base Detection Using 2D Materials Beyond Graphene

项目总结/摘要 二维（2D）材料已经成为用于快速、单核苷酸直接读取的革命性材料。 用最少的耗材进行DNA测序。由于石墨烯的商业可用性， DNA测序应用中最广泛探索的2D材料。石墨烯的主要障碍是 其表面的疏水性质，导致DNA碱基粘在其表面，减缓易位 速度，并使单碱基辨别困难，因为多个碱基在任何给定时间与石墨烯相互作用。 此外，原始石墨烯中带隙的缺乏使得其不适合用于电子检测 方式。尽管石墨烯存在诸多缺点，但我们坚信石墨烯不会成为终极 DNA测序的材料。在我们看来，更有前途的是探索导电性能的方法 除了石墨烯之外的各种2D材料。这项研究的主要目标是进行大规模的，首先- 原理计算研究，以评估石墨烯以外的各种2D材料， DNA电子测序法。第二个目标是培养本科生和研究生 在计算材料模型中。为了实现我们的目标，我们将专注于三个独立的，但 相互关联的具体目标如下所述：（1）使用元素2D材料的DNA碱基检测。在目标1中， 我们将扩大现有的研究，涉及石墨烯的DNA碱基检测，包括其他元素的二维 材料如硅烯、锗烯和磷烯。目标1的主要目标之一是研究 培养本科生。(2)使用2D过渡金属二硫属化物的DNA碱基检测 （TMD）。我们将使用六种最流行的TMD（MoS 2， WS 2、MoSe 2、WSe 2、MoTe 2和WTe 2）。这些材料具有期望的性质，例如可调谐的直接带 间隙，良好的流动性，并且它们易于制造。此外，由于其亲水性，我们预计 与DNA上的碱基的强耦合，可以增强隧道电流，从而改善信号- 噪声比(3)使用货车范德华（vdW）材料的DNA碱基检测。这项活动将改变目前 因为我们将首次评估vdW异质结构的潜力， 进行DNA测序通过组合两种或更多种单层2D材料形成的vdW系统允许更大的 许多潜在的传感材料。此外，当不同的材料被 结合起来可能会导致先进的检测原理，上级那些单独的材料。的 我们的研究的影响将是更深入的见解，这将有助于指导2D材料的整合， 电子设备的直接读取，负担得起的DNA测序组件。该奖项将加强 研究环境在中央俄克拉荷马州大学，并从事计算研究的学生。 我们的研究计划是专门设计来优化具有不同背景的学生的利用率 和兴趣。

PROJECT SUMMARY/ABSTRACT Two-dimensional (2D) materials have emerged as revolutionary materials for fast, single-nucleotide direct-read DNA sequencing with a minimum amount of consumables. Due to its commercial availability, graphene remains the most widely explored 2D material for DNA sequencing applications. The major hindrance of graphene is the hydrophobic nature of its surface which causes DNA bases to stick to its surface, slowing down translocation speed, and making single-base discrimination difficult as multiple bases interact with graphene at any given time. Furthermore, the lack of a band gap in pristine graphene makes it undesirable for use in electronic detection modalities. With all the disadvantages of graphene, we strongly believe that graphene will not be the ultimate material for DNA sequencing. More promising in our view are approaches that explore the conductive properties of various 2D materials beyond graphene. The primary goal of this research is to perform large-scale, first- principles computational studies to evaluate various 2D materials beyond graphene for faster and affordable DNA sequencing using electronic methods. A secondary goal is to train undergraduate and graduate students in computational materials modeling. To accomplish our goals, we will focus on three independent, but interrelated specific aims as outlined below: (1) DNA base detection using elemental 2D materials. In Aim 1, we will expand on existing studies involving graphene for DNA base detection to include other elemental 2D materials such as silicene, germanene, and phosphorene. One of the major goals of Aim 1 is the research training of undergraduate students. (2) DNA base detection using 2D transition metal dichalcogenides (TMDs). We will perform a comprehensive study of DNA sequencing using six of the most popular TMDs (MoS2, WS2, MoSe2, WSe2, MoTe2, and WTe2). These materials have desirable properties such as tunable direct band gap, excellent mobility, and they are easy to fabricate. Moreover, due to their hydrophilic nature, we anticipate strong couplings with bases on the DNA that can enhance the tunneling currents leading to improved signal-to- noise ratios. (3) DNA base detection using van der Waals (vdW) materials. This activity will shift the current paradigm in DNA sequencing, because we will evaluate, for the first time, the potential of vdW heterostructures for DNA sequencing. vdW systems formed by combining two or more single-layer 2D materials allow for a greater number of potential sensing materials. Also, the synergetic effects produced when different materials are combined could lead to advanced detection principles that are superior to those of the individual materials. The impact of our research will be deeper insights that will help guide the integration of 2D materials as active components of electronic devices for direct-read, affordable DNA sequencing. This award will strengthen the research environment at the University of Central Oklahoma and engage students in computational research. Our research plan has specifically been designed to optimize the utilization of students with diverse background and interests.