Magnetism in transition-metal-doped germanene: A first-principles study

Introducing novel electronic and magnetic properties in C3N nanosheets by defect engineering and atom substitution

“…Several computational studies have been conducted to investigate adatom and molecule adsorption on 2D monolayers [2][3][4][5][6][7][8][9][10][11] and substitution of atoms. [12][13][14] Substitution of atoms into 2DM is of fundamental importance in order to tailor their electronic and magnetic properties, which are useful for numerous applications such as energy storage and conversion, [15][16][17] sensing 18,19 and nanoelectronics devices. 14,[20][21][22] In recent years, a large subgroup of 2D crystals has attracted attention consisting of 2D conjugated polymer, which can be stabilized as monolayers by taking advantage of the chemistry of C and N. The strong C bonds give rise to the unique properties of graphene, while the ability of N to take many different positions enhances the option to form a strong covalent organic framework.…”

Xenes as an Emerging 2D Monoelemental Family: Fundamental Electrochemistry and Energy Applications

“…[204] Recently, first-principles calculation found that germanene has enhanced stability due to a big dissociation energy barrier, compared with the extremely active silicene in oxygen atmosphere. [205,206] In general, hydrogenation [207] and fluorination, [208] organic functional group termination, [209,210] heteroatom doping, [211,212] and reconstructions of germanene induced by small molecules [206,213,214] could increase the environmental stability. Actually, Xanes (H-chemisorption of 2D-Xenes) as the most representative materials endow the lower energy of the ligand-Xenes-orbital antibonding levels, thus making it more stable than the precursors.…”

Effects of spin-orbit coupling and magnetic field on electronic properties of Germanene structure

“…Finally static electrical conductivity, thermal conductivity and thermopower are readily calculated based on Eqs. (21,22,23). Also the energy dependence of density of states is obtained using Eq.(13).…”