Study of Adsorption Behaviour of Nucleobases on Si and P doped WSe2: DFT Approach

2022 IEEE VLSI Device Circuit and System (VLSI DCS) Pub Date : 2022-02-26 DOI:10.1109/VLSIDCS53788.2022.9811470

K. Timsina, Somsher Lepcha, Bibek Chettri, P. Chettri, B. Sharma

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引用次数: 1

Abstract

Our study is based on the study of interaction between the nucleobase and Si and P doped WSe2 using the first principle calculation. The nucleobases used to study the adsorption properties are Adenine (A) and Cytosine (C). The adsorption energy (Eab) for different nucleobases was larger for P-WSe2 than Si-WSe2. The adsorption energy of stable P-WSe2 was -4.16eV and -3.79eV for A and C, respectively. This suggested the strong interaction between them. The band gap and density of state (DOS) were calculated to understand the electrical behaviour during the interaction. The band gap also decreased after interaction with C and A. Recovery time of Si-WSe2 was longer as compared to P-WSe2. P-WSe2 has the shortest recovery time of 2.5×10^-65 sec for A molecule. All these results suggested that Si-WSe2 could be used as a sensing material to detect biomolecules. Also, potential of Si-WSe2 and P-WSe2 in distinguishing nucleobase types could be explored further for their use as a biosensing substrate in DNA sequencing.

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核碱基在Si和P掺杂WSe2上的吸附行为研究:DFT方法

我们的研究是基于基于第一性原理计算的核碱基与Si和P掺杂WSe2之间相互作用的研究。P-WSe2对不同核碱基的吸附能(Eab)均大于Si-WSe2。稳定的P-WSe2对A和C的吸附能分别为-4.16eV和-3.79eV。这表明它们之间有很强的相互作用。通过计算带隙和态密度(DOS)来了解相互作用过程中的电行为。与C和a相互作用后，Si-WSe2的带隙减小，恢复时间较P-WSe2长。P-WSe2对A分子的恢复时间最短，为2.5×10-65 sec。这些结果表明Si-WSe2可以作为一种传感材料用于检测生物分子。此外，Si-WSe2和P-WSe2在区分核碱基类型方面的潜力可以进一步探索，以作为DNA测序中的生物传感底物。

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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2022 IEEE VLSI Device Circuit and System (VLSI DCS)

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