First-principles study of structural, electronic and magnetic properties of transition metal doped Sc2CF2 MXene

Ferromagnetic vanadium disulfide VS2monolayers with high Curie temperature and high spin polarization

“…The electron localization function (ELF) can qualitatively give the types of chemical bonds involved by analyzing the electron distribution in the structure, which is widely used in investigating the electronic properties of 2D magnetic materials. 51–54 Fig. 5(a) is obtained by translating the (001) plane by 0.853 plane spacing, while Fig.…”

“…The electron localization function (ELF) can qualitatively give the types of chemical bonds involved by analyzing the electron distribution in the structure, which is widely used in investigating the electronic properties of 2D magnetic materials. [51][52][53][54] The Fermi surface represents a surface with the same energy in k-space, and its shape is related to the symmetry of the structure and the occupation of electronic states. In the field of doping, the Fermi surface has always been an important means 6(a).…”

Enhanced Visible-Light H2O2 Production over Pt/g-C3N4 Schottky Junction Photocatalyst

“…it is observed that charge depletion is found at the top and bottom of the Pt and charge accumulation around it. Positive values of Δρ for Pt indicate an increase in charge along with negative values for g-C 3 N 4 , suggesting that the charges are redistributed at the Pt/g-C 3 N 4 contact interface and that the electrons transfer from the g-C 3 N 4 layer to the Pt layer …”

Effects of transition metals and earth alkaline metals in the ionic honeycomb monolayer sodium bromide towards spintronic applications

“…Due to the partial occupancy of their 3d orbital, transition metals V, Cr, Mn, and Fe are selected as impurities to magnetize the monolayer because they can induce a high magnetization. 50,51 Besides, doping with earth alkaline metals (Be, Mg, Ca, and Sr) is also explored, and herein magnetic properties are also expected to appear in the NaBr monolayer due to the difference in valence electronic configuration between the group-IIA atom (ns 2 ) and Na atom (3s 1 ). It is anticipated that the NaBr monolayer is a non magnetic insulator 2D material.…”