07 اسفند 1402
ابراهيم محمدي منش

ابراهیم محمدی منش

مرتبه علمی: دانشیار
نشانی: ملایر- کیلومتر 4 جاده اراک- پردیس دانشگاه ملایر- دانشکده علوم- گروه فیزیک
تحصیلات: دکترای تخصصی / فیزیک
تلفن: 081-32355404
دانشکده: دانشکده علوم پایه

مشخصات پژوهش

عنوان
Investigation of structural properties of Mgdoped twisted bilayer graphene for phosphine gas detection
نوع پژوهش مقاله چاپ شده
کلیدواژه‌ها
Phosphine; Magnesium impurity; DFT; Twisted bilayer graphene
سال
2022
مجله MOLECULAR SIMULATION
پژوهشگران ابراهیم محمدی منش

چکیده

This study has investigated the adsorption of phosphine toxic gas molecule on monolayer graphene, bilayer graphene and twisted bilayer graphene with, and without Magnesium impurity. The results of absorption energy studies using density functional theory (DFT) showed that bilayer graphene provides better adsorption than monolayer graphene and a difference in adsorption energy will be observed for twisted bilayer graphene with a rotation angle of 21.78°. By adding Mg impurity to the configurations, the sensitivity, and working temperature of the twisted bilayer graphene with Mg impurity increase compared to twisted bilayer graphene. Also, working temperature, and value of adsorption energy were calculated for bilayer graphene with Mg impurity less than Mg-doped twisted bilayer graphene, and monolayer graphene with Mg impurity.