Doping graphene with a monovacancy: bonding and magnetism

Alkaline earth atom doping-induced changes in the electronic and magnetic properties of graphene: a density functional theory study

“…The larger supercell compared to previous work was chosen in order to minimize dopant-dopant interactions while still being computationally economical and to emphasize the dopant-substrate interaction. This difference in supercell size versus previous studies 19,20 may have a signicant effect especially when considering the comparability of the results presented in this work. It was also assumed that there is one adsorbate per supercell.…”

“…It must also be explicitly indicated that these electronic and magnetic properties are different from those predicted by various previous theoretical works. 15,19,20 This may be attributed to differences in supercell sizes used for the computation, with this study using a larger supercell size than the previous theoretical work. The supercell size may also be correlated to possible dependence on concentration or concentration effects, since there will be a differing ratio of carbon atoms on graphene to the dopant atom with an adjustment towards different supercell sizes.…”

“…This study hence also intends to contribute to this body of knowledge by theoretically determining the properties induced by doping. While previous theoretical studies have attempted to screen alkaline earth dopants for electronic, optical and magnetic properties, 19,20 these studies sometimes give conicting results. For instance, while the study by Raque and their team 19 predict for the emergence of magnetic properties for some alkaline-earth doped graphenes and postulated ionic bonding as the source of magnetic properties in alkaline earth doped graphenes, Arsent'ev and colleagues 20 do not predict magnetic properties for any alkaline earth dopant and was silent on the possible chemical interactions.…”

“…While previous theoretical studies have attempted to screen alkaline earth dopants for electronic, optical and magnetic properties, 19,20 these studies sometimes give conicting results. For instance, while the study by Raque and their team 19 predict for the emergence of magnetic properties for some alkaline-earth doped graphenes and postulated ionic bonding as the source of magnetic properties in alkaline earth doped graphenes, Arsent'ev and colleagues 20 do not predict magnetic properties for any alkaline earth dopant and was silent on the possible chemical interactions. Thus, the electronic properties of the alkaline earth doped graphene can still be described and understood better through elucidating the nature of chemical interactions within these materials.…”

Ab initio расчеты электронных свойств и явления переноса в графеновых материалах

“…Исследования указывают на возможность изменения энергетической щели и концентрации носителей заряда в графене и наблюдать квантовый эффект Холла при комнатной температуре [5,6]. Для изменения свойств графена применяются как химические, так и физические методики модифицирования структуры, например, внедрение легирующих примесей [7][8][9][10][11][12]. Как легирующие примеси, 2p-элементы относительно легко внедряются в графеновый лист, поскольку они имеют размер, близкий размеру атомов углерода.…”