Monolayer blue phosphorene's potential for nucleobase detection: a computational study

IF 2.2 4区工程技术 Q3 ENGINEERING, ELECTRICAL & ELECTRONIC Journal of Computational Electronics Pub Date : 2025-01-10 DOI:10.1007/s10825-024-02261-7

Fatemeh Safari, Mahdi Moradinasab, Seyed-Mohammad Tabatabaei

引用次数: 0

Abstract

Adsorption of four canonical, two methylated, and one mutated nucleobases have been studied on single-layer blue phosphorene (SL-BlueP), including van der Waals interactions within density functional theory. Our calculations for electronic charge transfer demonstrate that all the considered bases undergo physisorption on SL-BlueP with a charge transfer within the range of -0.004 to + 0.024 |e|. The work function of SL-BlueP decreases by 0.08, 0.10, and 0.19 upon adsorption of adenine, cytosine, and guanine, respectively, and its bandgap can be shrunk by as much as 36%. Interestingly, the current–voltage (I-V) curves show characteristic responses depending on the type of nucleobases. Furthermore, the adsorption of nucleobase molecules on SL-BlueP gives rise to distinct energy loss spectra. The obtained distinguishable features may be used for ultraselective detection of DNA nucleobases.

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单层蓝磷烯核碱基检测的潜力：计算研究

研究了4个典型、2个甲基化和1个突变核碱基在单层蓝磷烯（SL-BlueP）上的吸附，包括密度泛函理论中的范德华相互作用。我们对电子电荷转移的计算表明，所有考虑的碱都在SL-BlueP上发生物理吸附，电荷转移范围在-0.004到+ 0.024 |之间。吸附腺嘌呤、胞嘧啶和鸟嘌呤后，SL-BlueP的功函数分别降低0.08、0.10和0.19，能带隙可缩小36%。有趣的是，电流-电压（I-V）曲线显示了依赖于核碱基类型的特征响应。此外，核碱基分子在SL-BlueP上的吸附产生了明显的能量损失谱。所获得的可区分特征可用于DNA核碱基的超选择性检测。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Journal of Computational Electronics ENGINEERING, ELECTRICAL & ELECTRONIC-PHYSICS, APPLIED

CiteScore

4.50

自引率

4.80%

发文量

142

审稿时长

>12 weeks

期刊介绍： he Journal of Computational Electronics brings together research on all aspects of modeling and simulation of modern electronics. This includes optical, electronic, mechanical, and quantum mechanical aspects, as well as research on the underlying mathematical algorithms and computational details. The related areas of energy conversion/storage and of molecular and biological systems, in which the thrust is on the charge transport, electronic, mechanical, and optical properties, are also covered. In particular, we encourage manuscripts dealing with device simulation; with optical and optoelectronic systems and photonics; with energy storage (e.g. batteries, fuel cells) and harvesting (e.g. photovoltaic), with simulation of circuits, VLSI layout, logic and architecture (based on, for example, CMOS devices, quantum-cellular automata, QBITs, or single-electron transistors); with electromagnetic simulations (such as microwave electronics and components); or with molecular and biological systems. However, in all these cases, the submitted manuscripts should explicitly address the electronic properties of the relevant systems, materials, or devices and/or present novel contributions to the physical models, computational strategies, or numerical algorithms.