黑色磷烯表面掺杂SnS、SnSe、GeS和GeSe量子点对水分子和其他小有毒分子的灵敏度调谐

IF 3.7 3区计算机科学 Q2 COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS

Journal of Computational Science Pub Date : 2025-08-21 DOI:10.1016/j.jocs.2025.102707

Mamori Habiba , Moatassim Hajar , El Kenz Abdallah , Benyoussef Abdelilah , Taleb Abdelhafed , Abdel Ghafour El Hachimi , Zaari Halima

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引用次数: 0

摘要

本文采用密度泛函理论（DFT）研究了掺杂SnS、GeS、SnSe和GeSe量子点对黑磷烯对不同吸附气体分子NO2和H2S的敏感性的影响。研究了水分子与掺杂黑磷烯表面的相互作用，以评估湿度对传感响应的影响。结果表明，暴露于所选气体分子后，能带分布发生了较大的电子变化，导致从空穴到电子掺杂的电子能带性质发生变化，从而提高了掺杂磷烯结构的电导率和传感性能。

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Tuning sensitivity of black phosphorene surface doped SnS, SnSe, GeS, and GeSe quantum dots toward water molecule and other small toxic molecules

In this work, Density Functional Theory (DFT) was employed to investigate the impact of SnS, GeS, SnSe, and GeSe quantum dots doped black phosphorene on the sensitivity of black phosphorene toward various adsorbed gas molecules namely NO₂ and H₂S. The interaction of H₂O molecule with doped black phosphorene surface is also investigated to evaluate the impact of humidity on the sensing response. The results revealed the large electronic changes in bands distribution upon exposure to the selected gas molecules, giving rise to a variation in the electronic band nature from hole to electron doping which can promote the electrical conductivity and the sensing properties of the doped phosphorene structures.

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来源期刊

Journal of Computational Science COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS-COMPUTER SCIENCE, THEORY & METHODS

CiteScore

5.50

自引率

3.00%

发文量

227

审稿时长

41 days

期刊介绍： Computational Science is a rapidly growing multi- and interdisciplinary field that uses advanced computing and data analysis to understand and solve complex problems. It has reached a level of predictive capability that now firmly complements the traditional pillars of experimentation and theory. The recent advances in experimental techniques such as detectors, on-line sensor networks and high-resolution imaging techniques, have opened up new windows into physical and biological processes at many levels of detail. The resulting data explosion allows for detailed data driven modeling and simulation. This new discipline in science combines computational thinking, modern computational methods, devices and collateral technologies to address problems far beyond the scope of traditional numerical methods. Computational science typically unifies three distinct elements: • Modeling, Algorithms and Simulations (e.g. numerical and non-numerical, discrete and continuous); • Software developed to solve science (e.g., biological, physical, and social), engineering, medicine, and humanities problems; • Computer and information science that develops and optimizes the advanced system hardware, software, networking, and data management components (e.g. problem solving environments).