Room-temperature half-metallicity in monolayer honeycomb structures of group-V binary compounds with carrier doping

2D V‐V Binary Materials: Status and Challenges

“…As shown in Figure c, no imaginary frequency is observed in the phonon spectra, indicating that their atomic structures are dynamically stable . Furthermore, AIMD simulations also show their high stability that atomic structures do not spontaneously reshape during the simulations at room temperature and even up to 1000 K . In addition, using first‐principles cluster‐expansion method in combination with canonical Monte Carlo simulation further confirms the good phase stability of SbAs monolayer under various temperatures .…”

“…Besides cohesive energy, theoretical researchers further performed phonon dispersion calculations (Figure c) and ab initio molecular dynamics (AIMD) simulations (Figure d) to examine their dynamical and thermodynamic stability. As shown in Figure c, no imaginary frequency is observed in the phonon spectra, indicating that their atomic structures are dynamically stable . Furthermore, AIMD simulations also show their high stability that atomic structures do not spontaneously reshape during the simulations at room temperature and even up to 1000 K .…”

“…Apart from structural defects, hole doping can also induce magnetism in 2D V‐V binary materials. Nie et al studied the influence of generally increasing hole doping on electronic and magnetic properties of β‐V‐N monolayers (V = P, As, Sb, Bi) . As the hole‐doping density increases to 0.03 holes per cell, a ferromagnetic ground state is found in β‐SbN monolayer.…”

Tunnel-Field-Effect Spin Filter from Two-Dimensional Antiferromagnetic Stanene

“…Further progresses are expected to be enabled by the investigation of promising combinations of materials and structures [21,22], including ferromagnetics stacks [23], half-metals [24,25], or spin-gapless semiconductors [26,27]. More recently, the raise of graphene [28] opened new possibilities in the field [29,30], unveiling new two-dimensional (2D) materials as potential candidates to be used in spin devices [31][32][33][34][35]. Specifically for graphene, half-metallicity in zig-zag nanoribbons [25,36], defect-induced magnetism [37,38] and spin transport at room temperature [39,40] have been predicted and experimentally demonstrated.…”

Robust p-orbital half-metallicity and high Curie-temperature in the hole-doped anisotropic TcX2 (X=SWu1, Yao2 2019Journal of Magnetism and Magnetic Materials15090View full textAdd to dashboardCite

“…2(b), a van Hove singularity is found below the Fermi level 0.22 eV. The van Hove singularity characteristic of DOS at or near the Fermi level would generally result in instabilities towards symmetry-breaking phase transitions, and gives rise to ferromagnetism by carrier doping [50]. From analysis of projected density of states (PDOS), we find that the p z orbital of S atoms and the d x 2 −y 2 , d z 2 orbital of Tc atoms mainly contribute to the VBM ( Fig.…”