Ab initio calculations of DNA/RNA nucleobases with blue/black phosphorene for electronic sensing applications

IF 1.9 4区材料科学 Q3 MATERIALS SCIENCE, MULTIDISCIPLINARY

Bulletin of Materials Science Pub Date : 2025-01-27 DOI:10.1007/s12034-024-03384-0

Bahadir Salmankurt, Hikmet Hakan Gürel

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引用次数: 0

Abstract

Nucleobases (NBs), essential biomolecules underpinning numerous biological processes, were investigated for their adsorption mechanisms on black phosphorene (BlackP) and blue phosphorene (BlueP) monolayers using first-principles van der Waals (vdW) calculations. The study examined guanine (G), cytosine (C), adenine (A), thymine (T), and uracil (U) as adsorbates. The adsorption strength between DNA/RNA nucleobases and BlackP followed the trend G > A > C > T > U. At the same time, BlueP exhibited G > C > A > T > U. It aligns with theoretical studies in the literature on the interaction between BlueP/BlackP and NBs. Furthermore, the influence of these interactions on the electronic properties was uniquely investigated in detail. The most notable result obtained is the significant change in the band structures of BlueP upon interaction with G and A. Furthermore, this study uniquely investigates the adsorption mechanisms of NBs on BlackP and BlueP under the effect of charging by focussing on the impact on electronic properties for the first time. The results suggest a potential semiconductor-metal-semiconductor (SMS) transition for NBs on BlueP under charging. Compared to other NBs, A has a distinct influence on BlueP at the state of ΣQ = + 2 e/cell. Also, the effects of NBs on the transport properties of BlackP/BlueP monolayers have been investigated in detail for the first time. At a gate voltage (Vg) of 0.30 V, the BlackP sensor demonstrates improved sensitivity towards C, G, and U. Therefore, this study provides insights for developing the devices detecting the NBs.

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电子传感应用用蓝/黑磷烯从头计算DNA/RNA核碱基

采用第一性原理范德华（vdW）计算方法，研究了核碱基（NBs）在黑色磷烯（BlackP）和蓝色磷烯（BlueP）单层膜上的吸附机理。研究检测了鸟嘌呤(G)、胞嘧啶(C)、腺嘌呤(A)、胸腺嘧啶(T)和尿嘧啶(U)作为吸附剂。DNA/RNA核碱基与BlackP的吸附强度遵循G >；一个比;C比;T比;与此同时，BlueP展出了G >；C比;一个比;T比;它与文献中关于BlueP/BlackP与nb之间相互作用的理论研究相一致。此外，还详细研究了这些相互作用对电子性质的影响。最显著的结果是，与G和a相互作用后，BlueP的能带结构发生了显著变化。此外，本研究首次重点研究了NBs在充电作用下对BlackP和BlueP的吸附机理，对其电子性能的影响进行了独特的研究。结果表明，在充电条件下，BlueP上的NBs可能发生半导体-金属-半导体（SMS）转变。与其他nb相比，在ΣQ = + 2 e/cell状态下，A对BlueP的影响明显。此外，还首次详细研究了NBs对BlackP/BlueP单层输运性质的影响。在栅极电压（Vg）为0.30 V时，BlackP传感器对C、G和u的灵敏度有所提高。因此，本研究为开发检测nb的设备提供了见解。

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

Bulletin of Materials Science 工程技术-材料科学：综合

CiteScore

3.40

自引率

5.60%

发文量

209

审稿时长

11.5 months

期刊介绍： The Bulletin of Materials Science is a bi-monthly journal being published by the Indian Academy of Sciences in collaboration with the Materials Research Society of India and the Indian National Science Academy. The journal publishes original research articles, review articles and rapid communications in all areas of materials science. The journal also publishes from time to time important Conference Symposia/ Proceedings which are of interest to materials scientists. It has an International Advisory Editorial Board and an Editorial Committee. The Bulletin accords high importance to the quality of articles published and to keep at a minimum the processing time of papers submitted for publication.