DFT Calculations on Defect Induced and Doped ASiNR for Sensing the COPD Breath Biomarker

Akash Ramasamy, S. A, Hariharan Rajalakshmi Mohanraj, D. John Thiruvadigal
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Abstract

COPD is a respiratory disease with a high mortality rate worldwide. The major cause of death in COPD patients is due to late diagnosis. Early detection of COPD is crucial for significantly reducing the risk of death but is challenging to attain. A distinguished way to early diagnosis is by using the nanosensor for sensing the COPD breath biomarkers. For the first time, we report an armchair silicene nanoribbon (ASiNR) as a promising sensing material for the diagnosis of hexanal a COPD breath biomarker. In this present study, the density functional theory (DFT) with Grimme D2 corrected approach was incorporated to observe the ground state electronic properties and adsorption mechanism of hexanal on the pristine, defect induced (D) and B-, C-, and N-doped ASiNR systems. N-ASiNR systems show the highest adsorption energy value among previously reported works due to the presence of strong covalent interaction, and it does not show recovery at room temperature. The B-ASiNR system with higher charge transfer exhibits large work function change with the fastest recovery at room temperature in 1.81 s. Our results confirms B-doped ASiNR system acts as an efficient reusable work function-based sensor for the early diagnosis of COPD at room temperature.
用于传感慢性阻塞性肺病呼吸生物标记物的缺陷诱导和掺杂 ASiNR 的 DFT 计算
慢性阻塞性肺病是全世界死亡率很高的呼吸系统疾病。慢性阻塞性肺病患者死亡的主要原因是诊断过晚。早期发现慢性阻塞性肺病对大幅降低死亡风险至关重要,但实现这一目标却很困难。利用纳米传感器感测慢性阻塞性肺病呼气生物标志物是早期诊断的一个重要方法。我们首次报道了一种臂向硅纳米带(ASiNR),它是一种很有前景的传感材料,可用于诊断 COPD 呼气生物标志物己醛。在本研究中,采用 Grimme D2 修正方法的密度泛函理论(DFT)观察了原始、缺陷诱导(D)和 B、C 及 N 掺杂 ASiNR 系统上正己醛的基态电子特性和吸附机理。由于存在强共价作用,N-ASiNR 系统的吸附能值在之前报道的作品中最高,而且在室温下不会出现恢复。我们的研究结果证实,掺 B 的 ASiNR 系统是一种可重复使用的基于功函数的高效传感器,可用于室温下慢性阻塞性肺病的早期诊断。
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