Computation Study of WSe2 Monolayer for Biomarker in Lung Cancer

2022 IEEE International Conference of Electron Devices Society Kolkata Chapter (EDKCON) Pub Date : 2022-11-26 DOI:10.1109/EDKCON56221.2022.10032891

Prasanna Karki, Bibek Chettri, P. Chettri, S. Das, B. Sharma

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引用次数: 1

Abstract

Using Quantum ATK, a computational study of WSe2 as a sensing material is explored using density functional theory (DFT) to investigate properties such as band structure, density of states (DOS), adsorption energy, charge transfer, and recovery time. We propose WSe2 as a potential biosensor for detecting two commonly exhaled volatile organic compounds (VOCs) in lung cancer, isoprene (C5H8) and propanal (C3H6O). For WSe2-C5H8, we measured -0.9 eV adsorption energy and 1.031e charge transfer, and for WSe2-C3H6O, we measured -0.39 eV adsorption energy and 0.004e charge transfer. As a result, the WSe2-C5H8 has less adsorption energy and more charge transfer than the WSe2-C3H6O system. Furthermore, the recovery time for C5H8 is 1.07s compared to 4.4 x 10^-7s for C3H6O at 348 K.

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肺癌生物标志物WSe2单分子层的计算研究

利用量子ATK，利用密度泛函理论(DFT)研究了WSe2作为传感材料的能带结构、态密度(DOS)、吸附能、电荷转移和恢复时间等特性。我们提出WSe2作为一种潜在的生物传感器，用于检测肺癌中两种常见的挥发性有机化合物(VOCs)，异戊二烯(C5H8)和丙醛(c3h60)。WSe2-C5H8的吸附能为-0.9 eV，电荷转移量为1.031e; wse2 - c3h60的吸附能为-0.39 eV，电荷转移量为0.004e。结果表明，WSe2-C5H8比wse2 - c3h60具有更少的吸附能和更多的电荷转移。此外，C5H8的恢复时间为1.07s，而c3h60在348 K时的恢复时间为4.4 x 10-7s。

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 International Conference of Electron Devices Society Kolkata Chapter (EDKCON)

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