najoNanosystems: Physics, Chemistry, MathematicsНаносистемы: физика, химия, математика2220-80542305-7971Университет ИТМО10.17586/2220-8054-2024-15-3-418-428najo-116Research ArticleCHEMISTRY AND MATERIALS SCIENCEХИМИЯ И НАУКА О МАТЕРИАЛАХInvestigating the sensing performance of silicene nanoribbon towards methanol and ethanol molecules: A computational studyИсследование сенсорных характеристик силиценовой наноленты по отношению к молекулам метанола и этанола: расчетное исследованиеhttps://orcid.org/0009-0009-7438-2260ШоукетШ.ShowketSh.

Шазия Шоукет

&K–190006; Шринагар

Shazia Showket

Department of Physics

J&K–190006; Srinagar

shaziashowket.phscholar@kashmiruniversity.nethttps://orcid.org/0000-0002-2694-4515ШахХ.ShahKh. A.

Хуршед А. Шах, аспирант

колледж Шри Пратап; физический факультет

J&K–190001; Шринагар

Khurshed A. Shah, Postgraduate

Sri Pratap College; Department of Physics

J&K–190001; Srinagar

drkhursheda@gmail.comhttps://orcid.org/0000-0002-5066-0141ДарГ. Н.DarGh. N.

&K–190006; Шринагар

Ghulam N. Dar

Department of Physics

J&K–190006; Srinagar

gndphy@kashmiruniversity.ac.inhttps://orcid.org/0009-0001-9584-3398Али АндрабиС. М.AndrabiM. A.

С. М. Али Андраби

Технологический институт; факультет прикладных наук

J&K–190006; Шринагар

Muzaffar Ali Andrabi

Institute of Technology; Department of Applied Sciences

J&K–190006; Srinagar

muzaffar2000@gmail.comКашмирский университетUniversity of KashmirКластерный университет СринагараCluster University Srinagar202401062025153418428Copyright © Showket S., Shah K.A., Dar G.N., Andrabi M.A., 20252025Шоукет Ш., Шах Х., Дар Г.Н., Али Андраби С.М.Showket S., Shah K.A., Dar G.N., Andrabi M.A.Данная работа распространяется под лицензией Creative Commons Attribution 4.0.This work is licensed under a Creative Commons Attribution 4.0 License.https://nanojournal.ifmo.ru/jour/article/view/116

   In this work, we perform an intricate computational analysis to investigate the adsorption mechanism of human breath exhaled VOCs, namely, methanol and ethanol, along with interfering water vapour on the surface of armchair silicene nanoribbon (ASiNR) by employing density functional theory to analyse the structural, electronic, and transport properties. The findings indicate that the most favorable adsorption configuration for methanol and ethanol involves the hydroxyl group (-OH) oriented towards the silicene surface, after optimisation. Moreover, we have calculated the adsorption energies which shows that ethanol is strongly physisorbed than methanol and water molecules on the ASiNR surface. Apart from that, the results of IV characteristics, transmission spectra and density of states corroborate these observations. In addition, we have computed the sensitivity (%), the results of which revealed that methanol demonstrates a high sensitivity of 42 % compared to other molecules towards the surface of ASiNR. Furthermore, the recovery time of the sensor was found to be extremely long, which indicates that ASiNR based device has great potential for use as disposable sensors and scavengers for toxic gas molecules.

   В работе был проведён компьютерный анализ для исследования механизма адсорбции летучих органических соединений, выдыхаемых человеком, а именно метанола и этанола, а также мешающих водяных паров на поверхности силиценовой наноленты «кресла» (ASiNR), при использовании теории функционала плотности для анализа структурных, электронных и транспортных свойств. Результаты показывают, что после оптимизации наиболее благоприятная конфигурация адсорбции метанола и этанола включает гидроксильную группу (-OH), ориентированную к поверхности силицена. Рассчитана энергия адсорбции, значения которой показывают, что на поверхности ASiNR молекулы этанола сильнее физически адсорбируется, чем молекулы метанола и воды. Результаты ВАХ, спектров пропускания и плотности состояний подтверждают эти наблюдения. Кроме того, рассчитана чувствительность (%). Результаты расчета показывают, что к поверхности ASiNR метанол демонстрирует более высокую чувствительность – 42 % по сравнению с другими молекулами. Время восстановления датчика оказалось чрезвычайно долгим, что указывает на то, что устройство на основе ASiNR имеет большой потенциал для использования в качестве одноразовых датчиков и поглотителей молекул токсичных газов.

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The authors declare that there are no conflicts of interest present.