Realization of a half-metallic state on bilayer WSe₂ using doping transition metals (Cr, Mn, Fe, Co, Ni) in its interlayer

Abstract

The structural, electronic and magnetic properties of Cr, Mn, Fe, Co and Ni-doped bilayer WSe are predicted by using first principles calculations. The doped transition-metal (TM) atoms show a covalent-binding with the nearest Se atoms. The calculated electronic structures reveal that the TM Cr, Mn, Fe and Co-doped bilayer WSe exhibits a half-metallic character with a 100% spin polarization at the Fermi level, and the reason is ascribed to the strong hybridization peak between the transition metals and the parent W and Se atoms. The Ni-doped bilayer WSe is still a semiconductor with nonmagnetism. The Fe-doped system has a robust stability of half-metallicity because there are three connected states peak spanning the Fermi level. The doping of Cr, Mn, Fe and Co atoms leads to a prominent total magnetism (0.93-3.65 [Formula: see text] moment per unit cell), and an induced ∼0.3 [Formula: see text] moment in parent W atoms is found in addition to the main contribution of TM atomic magnetism (0.71-3.33 [Formula: see text] moment per atom). The predicted Cr, Mn, Fe and Co-doped bilayer WSe should be the candidate materials for spintronic devices due to their magnetic and half-metallic nature.

meta-Position synergistic effect induced by Ni–Mo co-doped WSe2 to enhance the hydrogen evolution reaction

“…50,51 The total density of states (TDOS) profile in Fig. S16a† shows that the TDOS curves of Mo–WSe 2 and WSe 2 almost overlap, and the bandgap (1.67 eV) is essentially the same as that of WSe 2 , 4,52–54 and this indicates that the incorporation of Mo elements alone does not significantly change the electronic structure of WSe 2 , which is consistent with the results of hydrogen adsorption free energy calculations. However, new electronic states appear near the Fermi level of Ni–WSe 2 and NiMo–WSe 2 upon Ni incorporation, which can be attributed to the splitting of energy levels caused by the introduction of doped Ni atoms, resulting in an enhancement of the H adsorption capacity of the in-plane Se atoms of WSe 2 , thereby enhancing the HER activity.…”

Construction of Bimetallic Heterojunction Based on Porous Engineering for High Performance Flexible Asymmetric Supercapacitors

“…These results show that both CuO and Co(OH) 2 exhibit typical semiconductor characteristics without the up and down spin states that exhibit a prominent splitting. [59] Figure 2e shows the energy band structure of the CPCC@ CuO@Co(OH) 2 heterojunction. There was a clear split in the spin up and down rotation state of the CuO-Co(OH) 2 heterojunction.…”

Dual-Atom Doping Carbon Materials as Highly Efficient Electrocatalysts for Lithium–Sulfur Batteries: Bimetallic Cooperation Mechanism

“…Recently, it has been reported that some specially designed single-atom doping materials (SDMs) could also be used as technical solutions to solve the above problems. − Due to the unique electronic properties of materials, various carbon-based materials, such as graphene, porous carbon, and carbon nitride, have been used as host materials for single-atom doping. In addition, it is a feasible method to improve the catalytic activity of multistep reaction catalysts by using the synergistic effect between metals.…”