No Arabic abstract
Two-dimensional (2D) high-temperature ferromagnetic materials are important for spintronic application. Fortunately, a highly-air-stable PdSe$_2$ monolayer semiconductor has been made through exfoliation from the layered bulk material. It is very highly desirable to realize robust ferromagnetism, even half-metallic ferromagnetism (100% spin polarization), in such excellent nonmagnetic monolayer semiconductors. Here, the first-principles investigation shows that the PdSe$_2$ monolayer can be made to attain Stoner ferromagnetism with the maximal Curie temperature reaching to 800K, and the hole concentration threshold for ferromagnetism decreases with applied uniaxial stress. Furthermore, half-metallicity can be achieved in some hole concentration regions. For the strain of 10% (uniaxial tensile stress of 4.4 N/m), the monolayer can attain half-metallic ferromagnetism up to 150 K. The magnetic anisotropic energy is suitable to not only stabilizing the 2D ferromagnetism but also realizing fast magnetization reversal. The magnetization can be also controlled by applying a transverse uniaxial stress. The highly-air-stable PdSe$_2$ monolayer, with these advantages, should be promising for spintronic applications.
Next-generation spintronic devices will benefit from low-dimensionality, ferromagnetism, and half-metallicity, possibly controlled by electric fields. We find these technologically-appealing features to be combined with an exotic microscopic origin of magnetism in doped CdOHCl, a van der Waals material from which 2D layers may be exfoliated. By means of first principles simulations, we predict homogeneous hole-doping to give rise to $p$-band magnetism in both the bulk and monolayer phases and interpret our findings in terms of Stoner instability: as the Fermi level is tuned via hole-doping through singularities in the 2D-like density of states, ferromagnetism develops with large saturation magnetization of 1 $mu_B$ per hole, leading to a half-metallic behaviour for layer carrier densities of the order of 10$^{14}$ cm$^{-2}$. Furthermore, we put forward electrostatic doping as an additional handle to induce magnetism in monolayers and bilayers of CdOHCl. Upon application of critical electric fields perpendicular to atomically-thin-films (as low as 0.2 V/$A{deg}$ and 0.5 V/$A{deg}$ in the bilayer and monolayer case, respectively), we envisage the emergence of a magnetic half-metallic state. The different behaviour of monolayer vs bilayer systems, as well as an observed asymmetric response to positive and negative electric fields in bilayers, are interpreted in terms of intrinsic polarity of CdOHCl atomic stacks, a distinctive feature of the material. In perspective, given the experimentally accessible magnitude of critical fields in bilayer of CdOHCl, one can envisage $p$ band magnetism to be exploited in miniaturized spintronic devices.
To reduce Schottky-barrier-induced contact and access resistance, and the impact of charged impurity and phonon scattering on mobility in devices based on 2D transition metal dichalcogenides (TMDs), considerable effort has been put into exploring various doping techniques and dielectric engineering using $high-kappa$ oxides, respectively. The goal of this work is to demonstrate a $high-kappa$ dielectric that serves as an effective n-type charge transfer dopant on monolayer (ML) molybdenum disulfide ($MoS_{2}$). Utilizing amorphous titanium suboxide (ATO) as the $high-kappa$ dopant, we achieved a contact resistance of ~ $180$ ${Omega}.{mu}m$ which is the lowest reported value for ML $MoS_{2}$. An ON current as high as $240$ ${mu}A/{mu}m$ and field effect mobility as high as $83$ $cm^2/V-s$ were realized using this doping technique. Moreover, intrinsic mobility as high as $102$ $cm^2/V-s$ at $300$ $K$ and $501$ $cm^2/V-s$ at $77$ $K$ were achieved after ATO encapsulation which are among the highest mobility values reported on ML $MoS_{2}$. We also analyzed the doping effect of ATO films on ML $MoS_{2}$, a phenomenon which is absent when stoichiometric $TiO_{2}$ is used, using ab initio density functional theory (DFT) calculations which shows excellent agreement with our experimental findings. Based on the interfacial-oxygen-vacancy mediated doping as seen in the case of $high-kappa$ ATO - ML $MoS_{2}$, we propose a mechanism for the mobility enhancement effect observed in TMD-based devices after encapsulation in a $high-kappa$ dielectric environment.
It is experimentally shown that the pressure applied along the twofold symmetry axis of a heterostructure with a wide GaAs/AlGaAs quantum well leads to considerable modification of the polariton reflectance spectra. This effect is treated as the stress-induced decrease of the heavy-hole exciton mass. Theoretical modeling of the effect supports this assumption. The 5%-decrease of the exciton mass is obtained at pressure P=0.23 GPa.
Manipulation of Rashba effects in two-dimensional (2D) electron systems is highly desirable for controllable applications in spintronics and optoelectronics. Here, by combining first-principles investigation and model analysis, we use uniaxial stress to control BiTeI monolayer as a Rashba 2D semiconductor for useful spin and transport properties. We find that the stress-driven electron system can be described by an effective anisotropic Rashba model including all the three Pauli matrixes, and uniaxial stress allows an out-of-plane spin component. When appropriate electron carriers are introduced into the monolayer, an in-plane electric field can induce a charge current and three spin current components (including that based on the out-of-plane spin) because of the reduced symmetry. Therefore, uniaxial stress can be used to control such Rashba 2D electron systems as the BiTeI monolayer for seeking promising devices.
Using first-principles calculations, the electronic and magnetic properties of orthorhombic BaFeO$_{3}$ (BFO) are investigated with local spin density approximation (LSDA). The calculations reveal that at the optimized lattice volume BFO has a lower energy in ferromagnetic state as compared with antiferromagnetic state. At the equilibrium volume, BFO shows metallic behavior, however, under a large tensile strain ($sim25%$), BFO shows half-metallic behavior consistent with the integer magnetic moment of $4.0mu_{rm{B}}$/fu mainly caused by the $t_{2g}$ and $e_{g}$ electrons of Fe. Including a Hubbard-like contribution $U$ (LSDA$+U$) on Fe $d$ states induced half-metallic bahvior without external strain, which indicates that $U$ can be used to tune the electronic structure of BFO. The magnetic moments remained robust against $sim 10%$ compressive and tensile strain. At large compressive (tensile) strain, the half-metallicity of BFO is mainly destroyed by the Fe-$d$ (O-$p$) electrons in agreement with the non-integer value of the magnetic moments of BFO.