High-performance heavy metal sensor based on GeS monolayer: A DFT-NEGF study

IF 2.8 3区化学 Q3 CHEMISTRY, PHYSICAL

Chemical Physics Letters Pub Date : 2025-06-16 DOI:10.1016/j.cplett.2025.142236

Min-Qi Zhu, Xue-Feng Wang

引用次数: 0

Abstract

The detection capability of GeS monolayer-based sensors for heavy metals (Cu, As, Pb) is studied using DFT-NEGF. Adsorption induces slight structural changes and significant electron transfer, with stable configurations confirmed by molecular dynamics. Recovery times at 598 K are 4.34, 554.56, and 1.46 × 10³ s for Cu, As, and Pb, respectively. Two-probe device simulations show As adsorption sensitivity is 91.93 and 7.79 times higher than Cu and Pb at 1.80 V, reaching 1833.30 % at 1.90 V. These results highlight GeS monolayers as promising heavy metal sensors.

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基于GeS单层的高性能重金属传感器：DFT-NEGF研究

利用DFT-NEGF研究了GeS单层传感器对重金属（Cu, As, Pb）的检测能力。吸附引起轻微的结构变化和显著的电子转移，具有分子动力学证实的稳定构型。在598 K下，Cu、As和Pb的恢复时间分别为4.34、554.56和1.46 × 103 s。双探针装置模拟表明，在1.80 V时，As的吸附灵敏度分别是Cu和Pb的91.93倍和7.79倍，在1.90 V时达到1833.30%。这些结果突出了锗氧化物单层膜作为重金属传感器的应用前景。

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

Chemical Physics Letters 化学-物理：原子、分子和化学物理

CiteScore

5.70

自引率

3.60%

发文量

798

审稿时长

33 days

期刊介绍： Chemical Physics Letters has an open access mirror journal, Chemical Physics Letters: X, sharing the same aims and scope, editorial team, submission system and rigorous peer review. Chemical Physics Letters publishes brief reports on molecules, interfaces, condensed phases, nanomaterials and nanostructures, polymers, biomolecular systems, and energy conversion and storage. Criteria for publication are quality, urgency and impact. Further, experimental results reported in the journal have direct relevance for theory, and theoretical developments or non-routine computations relate directly to experiment. Manuscripts must satisfy these criteria and should not be minor extensions of previous work.