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Register a new userTwo-dimensional Ferroelectric Ferromagnetic Half Semiconductor in VOF monolayer
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Two-dimensional (2D) multiferroics have been casted great attention owing to their promising prospects for miniaturized electronic and memory devices.Here, we proposed a highly stable 2D multiferroic, VOF monolayer, which is an intrinsic ferromagnetic half semiconductor with large spin polarization ~2 $mu_{B}/V$ atom and a significant uniaxial magnetic anisotropy along a-axis (410 $mu eV/V$ atom). Meanwhile, it shows excellent ferroelectricity with a large spontaneous polarization 32.7 $mu C/cm^{2}$ and a moderate energy barrier (~43 meV/atom) between two ferroelectric states, which can be ascribed to the Jahn-Teller distortion.Moreover, VOF monolayer harbors an ultra-large negative Poissons ratio in the in-plane direction (~-0.34). The Curie temperature evaluated from the Monte Carlo simulations based on the Ising model is about 215 K, which can be enhanced room temperature under -4% compressive biaxial strain.The combination of ferromagnetism and ferroelectricity in the VOF monolayer could provide a promising platform for future study of multiferroic effects and next-generation multifunctional nanoelectronic device applications.
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Recently, two-dimensional ferromagnetic semiconductors have been an important class of materials for many potential applications in spintronic devices. Based on density functional theory, we systematically explore the magnetic and electronic properties of CrGeS$_3$ with the monolayer structures. The comparison of total energy between different magnetic states ensures the ferromagnetic ground state of monolayer CrGeS$_3$. It is also shown that ferromagnetic and semiconducting properties are exhibited in monolayer CrGeS$_3$ with the magnetic moment of 3 $mu_{B}$ for each Cr atom, donated mainly by the intense $dp$$sigma$-hybridization of Cr $e_g$-S $p$. There are the bandgap of 0.70 eV of spin-up state in the monolayer structure when 0.77 eV in spin-down state. The global gap is 0.34 eV (2.21 eV by using HSE06 functional), which originates from bonding $dpsigma$ hybridized states of Cr $e_g$-S $p$ and unoccupied Cr $t_{2g}$-Ge $p$ hybridization. Besides, we estimate that the monolayer CrGeS$_3$ possesses the Curie temperature of 161 K by mean-field theory.
Two-dimensional (2D) ferromagnets have recently drawn extensive attention, and here we study the electronic structure and magnetic properties of the bulk and monolayer of CrSBr, using first-principles calculations and Monte Carlo simulations. Our results show that bulk CrSBr is a magnetic semiconductor and has the easy magnetization b-axis, hard c-axis, and intermediate a-axis. Thus, the experimental triaxial magnetic anisotropy (MA) is well reproduced here, and it is identified to be the joint effects of spin-orbit coupling (SOC) and magnetic dipole-dipole interaction. We find that bulk CrSBr has a strong ferromagnetic (FM) intralayer coupling but a marginal interlayer one. We also study CrSBr monolayer in detail and find that the intralayer FM exchange persists and the shape anisotropy has a more pronounced contribution to the MA. Using the parameters of the FM exchange and the triaxial MA, our Monte Carlo simulations show that CrSBr monolayer has Curie temperature Tc = 175 K. Moreover, we find that a uniaxial tensile (compressive) strain along the a (b) axis would further increase the Tc.
textit{Ab-initio} calculations based on density functional theory (DFT) are performed to study the structural, electronic, and magnetic properties of two-dimensional (2D) free-standing honeycomb CrAs. We show that CrAs has low buckled stable structure. Magnetic CrAs has larger buckling than non-magnetic CrAs. 2D-CrAs is a ferromagnetic semiconductor for lattice constant $a leq 3.71$AA, and above this lattice constant CrAs is a half-metal ferromagnet. 2D-CrAs is shown to be half-metal ferromagnetic with magnetic moment of 3.0$mu_{rm{B}}$ per unit cell, at equilibrium structure. The $d_{z}^{2}$ orbital of $e_{g}$ band is completely empty in the spin-down state whereas it is almost occupied in the spin-up state, and the magnetic moment in the $e_{g}$ band is mainly dominated by the $d_{z}^{2}$ orbital of Cr. The $d_{zx}/d_{zy}$ and $d_{xy}$ orbitals of $t_{2g}$ band are partially occupied in the spin-up state and behaves as metal whereas they are insulator in the spin-down state. Phonon calculations confirm the thermodynamic stability of 2D-CrAs. The ferromagnetic (FM) and antiferromagnetic (AFM) interaction between the Cr atoms reveal that the FM state is more stable than the AFM state of 2D-CrAs.
Contribution of d-electron to ferroelectricity of type-II multiferroics causes strong magneto-electric coupling and distinguishes them from the conventional type-I multiferroics. However, their therein polarization is too small because the ferroelectricity is merely a derivative from the magnetic order. Here we report a new class of multiferroic materials, monolayer VOX2 (X = Cl, Br, and I), which combine the advantages of type-I and type-II multiferroics. Both ferroelectricity and magnetism arise from the same V cation, where the filled d-orbital is perpendicular to an a priori ferroelectric polarization and thus poses no hindrance to ferroelectricity, indicating a violation of the usual d0 rule. This makes the combination of large polarizations and strong magneto-electric coupling possible. Our findings not only add new ferromagnetic-ferroelectric multiferroics, but also point to a unique mechanism to engineer multiferroics.
Ferroelectric tunnel junctions, in which ferroelectric polarization and quantum tunneling are closely coupled to induce the tunneling electroresistance (TER) effect, have attracted considerable interest due to their potential in non-volatile and low-power consumption memory devices. The ferroelectric size effect, however, has hindered ferroelectric tunnel junctions from exhibiting robust TER effect. Here, our study proposes doping engineering in a two-dimensional in-plane ferroelectric semiconductor as an effective strategy to design a two-dimensional ferroelectric tunnel junction composed of homostructural $p$-type semiconductor/ferroelectric/$n$-type semiconductor. Since the in-plane polarization persists in the monolayer ferroelectric barrier, the vertical thickness of two-dimensional ferroelectric tunnel junction can be as thin as monolayer. We show that the monolayer In:SnSe/SnSe/Sb:SnSe junction provides an embodiment of this strategy. Combining density functional theory calculations with non-equilibrium Greens function formalism, we investigate the electron transport properties of In:SnSe/SnSe/Sb:SnSe and reveal a giant TER effect of 1460$%$. The dynamical modulation of both barrier width and barrier height during the ferroelectric switching are responsible for this giant TER effect. These findings provide an important insight towards the understanding of the quantum behaviors of electrons in materials at the two-dimensional limit, and enable new possibilities for next-generation non-volatile memory devices based on flexible two-dimensional lateral ferroelectric tunnel junctions.
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