najoNanosystems: Physics, Chemistry, MathematicsНаносистемы: физика, химия, математика2220-80542305-7971Университет ИТМО10.17586/2220-8054-2025-16-4-450-459najo-1444Research ArticlePHYSICSФИЗИКАHalf-metallic dichalcogenide doped with a transition metal for selective gas adsorptionПолуметаллический дихалькогенид, легированный переходным металлом для селективной адсорбции газаhttps://orcid.org/0000-0002-0442-5941АйешА. И.AyeshA. I.

Ахмад И. Айеш

Ahmad I. Ayesh -  Department of Physics and Materials Sciences

P.O. Box 2713, Doha, Qatar 

ayesh@qu.edu.qaCollege of Arts and Sciences, Qatar UniversityQatar202503092025164450459Copyright © Ayesh A.I., 20252025Айеш А.И.Ayesh A.I.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/1444

The half metallic transformation of MoSeS dichalcogenide structure upon doping with a transition metal is explored in this work. Additionally, the effect of doping on its adsorption capacity for CO, CO2, NO, and NO2, H2, H2O, H2S, and NH3 gases is investigated. Those gases are considered due to their impact on the greenhouse effect as well as climate change. Density functional theory (DFT) and first principles computation are utilized to evaluate the effect of Fe doping of MoSeS structure on the adsorption energy (Ea) and length (d), charge relocated between gas molecules and the structure (∆q), along with the density of states (DOS). The results reveal that Fe doping of MoSeS structure generates significant adjustments of the band gap so that the structure could be transformed from semiconductor into metallic or semimetallic. NO, NO2, and O2 gases exhibit favorable adsorption on doped structure with a maximum adsorption capacity for NO. Additionally, the doped structure exhibits selective adsorption for the gases with different adsorption energies. The doping of MoSeS dichalcogenide with Fe transition metal is a decent pathway to adjust its band gap along with its selectivity for gas adsorption.

В этой работе изучается полуметаллическое преобразование структуры дихалькогенида MoSeS при легировании переходным металлом. Кроме того, исследуется влияние легирования на его адсорбционную способность для газов CO, CO2, NO и NO2, H2, H2O, H2S и NH3. Эти газы рассматриваются из-за их влияния на парниковый эффект, а также на изменение климата. Теория функционала плотности (DFT) и расчеты из первых принципов используются для оценки влияния легирования Fe структуры MoSeS на энергию адсорбции (E_a) и длину (d), заряд, перемещенный между молекулами газа и структурой (∆q), а также плотность состояний (DOS). Результаты показывают, что легирование Fe структуры MoSeS приводит к значительным корректировкам ширины запрещенной зоны, так что структура может быть преобразована из полупроводниковой в металлическую или полуметаллическую. Газы NO, NO2 и O2 демонстрируют благоприятную адсорбцию на легированной структуре с максимальной адсорбционной емкостью для NO. Кроме того, легированная структура демонстрирует селективную адсорбцию для газов с различными энергиями адсорбции. Легирование дихалькогенида MoSeS переходным металлом Fe является подходящим способом для регулировки его запрещенной зоны вместе с его селективностью для адсорбции газа.

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