Using first-principles calculations based on density functional theory, we study the magnetic and electronic properties of hole-doped two-dimensional InSe. Our simulations reveal that although 2D InSe is intrinsically non-magnetic, a stable ferromagnetic phase appears for a wide range of hole densities. Interestingly, hole doping not only induces spontaneous magnetization but also half-metallicity, and hole-doped InSe, presenting one conducting and one insulating spin channel, could be highly promising for next generation spintronic nanodevices. The possibility to induce hole doping and a subsequent ferromagnetic order by intrinsic and extrinsic defects was also investigated. We found that In vacancy creates spin-polarized states close to the valence band and leads to a p-type behavior. Similar to In vacancies, group-V atoms replacing Se atoms lead to a p-type behavior, potentially stabilizing a ferromagnetic order in 2D InSe.

Using first-principles calculations, we study the structural, energetic, and electronic properties of various point defects in arsenene. Stone-Wales defects are found to be thermodynamically favorable and are predicted to be stable at room temperature. Defects are found to significantly influence the electronic properties in buckled phase. In particular, single vacancies generate gap states whereas strain induced states close to the valence and conduction band edges are observed for Stone-Wales and di-vacancy defects. The computed band structures of di-vacancy defects in puckered phase are less disturbed compared to the corresponding band structures in the buckled one. The influence of a hydrogen-rich atmosphere on the electronic properties of defective arsenene is also investigated. Hydrogen termination of mono/di-vacancies is an exothermic process which removes all defect induced gap states.

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The contact resistance at lateral 1T-MoS2/2H-MoS2 heterostructures is theoretically studied, using first-principles simulations based on density functional theory and the nonequilibrium Green's function method. The computed contact resistance lies between 30 and 40 kW µm and is weakly dependent on the contact edge symmetry (armchair or zigzag).These values are about two orders of magnitude larger than the experimental ones reported recently on MoS2-based metal/semiconductor lateral heterojunctions. This discrepancy can be explained by considering the interaction of 1T-MoS2 with various chemical species (H, Li or H2O) present during the local transformation of semiconducting 2H-MoS2 into metallic 1T-MoS2. The functionalization of 1T-MoS2 by these atoms or molecules results in the decrease of its workfunction, leading to contact resistances in the range of few hundreds W µm.

Rapid-throughput solution-based production of wafer-scale 2D MoS 2