In the pursuit of personalized medicine, the development of efficient, cost-effective, and reliable DNA sequencing technology is crucial. Nanotechnology, particularly the exploration of two-dimensional materials, has opened different avenues for DNA nucleobase detection, owing to their impressive surface-to-volume ratio. This study employs density functional theory with van der Waals corrections to methodically scrutinize the adsorption behavior and electronic band structure properties of a DNA system composed of eight hachimoji nucleotide letters adsorbed on both MoS₂ and MoSSe monolayers. Through a comprehensive conformational search, we pinpoint the most favorable adsorption sites, quantifying their adsorption energies and charge transfer properties. The analysis of electronic band structure unveils the emergence of flat bands in close proximity to the Fermi level post-adsorption, a departure from the pristine MoS₂ and MoSSe monolayers. Furthermore, leveraging the nonequilibrium Green’s function approach, we compute the current–voltage characteristics, providing valuable insights into the electronic transport properties of the system. All hachimoji bases exhibit physisorption with a horizontal orientation on both monolayers. Notably, base G demonstrates high sensitivity on both substrates. The obtained current–voltage (I–V) characteristics, both without and with base adsorption on MoS₂ and the Se side of MoSSe, affirm excellent sensing performance. This research significantly advances our understanding of potential DNA sensing platforms and their electronic characteristics, thereby propelling the endeavor for personalized medicine through enhanced DNA sequencing technologies.

中文翻译：

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检测八字 DNA：具有 MoS2 和 Janus MoSSe 单层的八构件遗传系统

在追求个性化医疗的过程中，开发高效、经济、可靠的 DNA 测序技术至关重要。纳米技术，特别是二维材料的探索，由于其令人印象深刻的表面积与体积比，为 DNA 核碱基检测开辟了不同的途径。本研究采用密度泛函理论和范德华校正来系统地检查由吸附在 MoS ₂和 MoSSe 单层上的八个八字核苷酸字母组成的 DNA 系统的吸附行为和电子能带结构特性。通过全面的构象搜索，我们确定了最有利的吸附位点，量化了它们的吸附能和电荷转移特性。电子能带结构的分析揭示了吸附后费米能级附近出现的平带，这与原始的 MoS ₂和 MoSSe 单层不同。此外，利用非平衡格林函数方法，我们计算电流-电压特性，为系统的电子传输特性提供有价值的见解。所有八字碱基均在两个单层上表现出水平方向的物理吸附。值得注意的是，碱基 G 对两种底物均表现出高灵敏度。所获得的电流-电压 ( I – V ) 特性，无论在 MoS ₂和 MoSSe 的 Se 侧上没有或有碱吸附，都证实了优异的传感性能。这项研究极大地增进了我们对潜在 DNA 传感平台及其电子特性的理解，从而通过增强的 DNA 测序技术推动个性化医疗的努力。