Structural, electronic and magnetic properties of 3d metal trioxide clusters-doped monolayer graphene: A first-principles study

Strain-enhanced properties of van der Waals heterostructure based on blue phosphorus and g-GaN as a visible-light-driven photocatalyst for water splitting

“…The oxidation and reduction reactions which take place at the surface of S2 and S1, respectively, are helpful for separation of the photogenerated electrons and holes. Ever since graphene (G) unlocked the eld of 2D materials because of its excellent properties, [13][14][15][16][17][18][19][20][21][22][23][24][25] other 2D materials, such as transition-metal dichalcogenides (TMDs) [26][27][28] and phosphorene, [28][29][30] have also attracted wide attention. In particular, blue phosphorus (BlueP), a G-like material, has been a subject of investigations owing to its wide fundamental bandgap, 31 stable honeycomb structure, 32 high mobility, 33,34 and novel thermal and thermomechanical characteristics.…”

Theoretical investigation on the ferromagnetic two-dimensional scandium monochloride sheet that has a high Curie temperature

“…However, ferromagnetic (FM) materials are rare compared to nonmagnetic or antiferromagnetic (AFM) ones. Two-dimensionality also provides a way for searching FM materials [3][4][5][6][7][8][9] with high Curie temperature. For easily exfoliated van der Waals materials, weak interlayer magnetic coupling results in low Curie temperature even if the material is FM.…”

First-principles investigations of manganese oxide (MnOx) complex-sandwiched bilayer graphene systems

“…Superhalogens can be regarded as ideal dopants, since these clusters possess higher electronegativity, with electron affinity values exceeding those of the halogen atoms. 16,17 Attributed to their strong oxidation nature and high electronegativity, 18 3d metal tri and tetraoxide superhalogen complex-based doped graphene, 19,20 h-BN layer 21 and MoS 2 layer 22 structures present higher stability compared to that of individual TM atom doped graphene, h-BN and MoS 2 monolayer structures. Recently, multilayered graphene structures have also attracted lots of interest, due to the possibility of producing a well-dened band gap by breaking the symmetry between constituent graphene layers.…”